Vibrational Frequencies calculated at CCSD/cc-pV(D+d)Z
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 |
2713 |
2713 |
0.90 |
|
|
|
2 |
A |
903 |
903 |
0.14 |
|
|
|
3 |
A |
491 |
491 |
0.43 |
|
|
|
4 |
A |
309 |
309 |
22.50 |
|
|
|
5 |
A |
209 |
209 |
0.01 |
|
|
|
6 |
B |
2712 |
2712 |
9.05 |
|
|
|
7 |
B |
892 |
892 |
7.64 |
|
|
|
8 |
B |
492 |
492 |
16.94 |
|
|
|
9 |
B |
336 |
336 |
17.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4529.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4529.1 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.