I am not 100% certain but that appears to be the case. I see that dipole derivative integrals are read from disk (where they are almost certainly in atomic units) and then transformed from Cartesians to normal coordinates. I don’t see any change-of-units factors.
You could test using a heteronuclear diatomic where the matrix element is simple to calculate.
I tested a HF molecule using Q-Chem and ORCA (using the same geometry optimized using PBE0/def2-SVP). The results are:
Q-Chem (the first two lines are from vibman_print = 4):
Vibrational Frequencies in atomic units
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.6543169287
Vibrational Electric Transition dipole: 1 0.00000000000000 0.00000000000000 0.33836378355129
**********************************************************************
** **
** VIBRATIONAL ANALYSIS **
** -------------------- **
** **
** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES **
** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) **
** INFRARED INTENSITIES (KM/MOL) **
** **
**********************************************************************
Mode: 1
Frequency: 4158.15
Force Cnst: 10.7811
Red. Mass: 1.0583
IR Active: YES
IR Intens: 111.614
Raman Active: YES
X Y Z
H -0.000 0.000 0.999
F -0.000 -0.000 -0.053
TransDip 0.000 0.000 0.338
ORCA (with RI turned off):
------------
NORMAL MODES
------------
These modes are the Cartesian displacements weighted by the diagonal matrix
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
Thus, these vectors are normalized but *not* orthogonal
0 1 2 3 4 5
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.998595
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.052984
-----------
IR SPECTRUM
-----------
Mode freq eps Int T**2 TX TY TZ
cm**-1 L/(mol*cm) km/mol a.u.
----------------------------------------------------------------------------
5: 4158.49 0.022048 111.42 0.001655 ( 0.000000 0.000000 -0.040676)
* The epsilon (eps) is given for a Dirac delta lineshape.
** The dipole moment derivative (T) already includes vibrational overlap.
The frequencies and intensities in km/mol are in good agreement. I suppose that the TX, TY, and TZ values in ORCA are the dipole derivatives in au, but I still couldn’t figure out they might be related to the “TransDip” value in Q-Chem. I was thinking that there should be a factor of sqrt[hbar/(2*mu * omega)] from the dipole derivatives to the transition dipole integral, but the number is still an order of magnitude off compared to the Q-Chem “TransDip” values after substituting the reduced mass and frequency in a.u. into that.