Vibrational Frequencies calculated at CCSD/cc-pVQZ
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 |
2661 |
2529 |
34.03 |
|
|
|
2 |
A1 |
2173 |
2066 |
100.01 |
|
|
|
3 |
A1 |
1415 |
1345 |
58.29 |
|
|
|
4 |
A1 |
1021 |
971 |
0.58 |
|
|
|
5 |
A2 |
836 |
794 |
0.00 |
|
|
|
6 |
B1 |
2782 |
2645 |
77.21 |
|
|
|
7 |
B1 |
1068 |
1015 |
1.19 |
|
|
|
8 |
B2 |
2074 |
1971 |
0.01 |
|
|
|
9 |
B2 |
730 |
694 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7380.2 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7014.8 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.