Vibrational Frequencies calculated at CCSD=FULL/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 |
A |
3591 |
3591 |
20.74 |
|
|
|
2 |
A |
1267 |
1267 |
0.01 |
|
|
|
3 |
A |
995 |
995 |
3.63 |
|
|
|
4 |
A |
812 |
812 |
82.80 |
|
|
|
5 |
A |
512 |
512 |
0.01 |
|
|
|
6 |
B |
3592 |
3592 |
72.81 |
|
|
|
7 |
B |
2215 |
2215 |
520.01 |
|
|
|
8 |
B |
988 |
988 |
398.02 |
|
|
|
9 |
B |
515 |
515 |
68.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7242.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7242.5 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.