Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3131 |
3013 |
|
|
|
|
2 |
A1 |
2799 |
2695 |
|
|
|
|
3 |
A1 |
1463 |
1408 |
|
|
|
|
4 |
A1 |
1264 |
1217 |
|
|
|
|
5 |
B1 |
712 |
685 |
|
|
|
|
6 |
B1 |
571 |
550 |
|
|
|
|
7 |
B2 |
3211 |
3091 |
|
|
|
|
8 |
B2 |
911 |
877 |
|
|
|
|
9 |
B2 |
421 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7242.1 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6970.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.