Vibrational Frequencies calculated at CCSD=FULL/TZVP
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 |
3174 |
3007 |
11.28 |
|
|
|
2 |
A1 |
1494 |
1416 |
0.62 |
|
|
|
3 |
A1 |
732 |
694 |
13.84 |
|
|
|
4 |
A1 |
291 |
276 |
0.64 |
|
|
|
5 |
A2 |
1209 |
1145 |
0.00 |
|
|
|
6 |
B1 |
3255 |
3084 |
0.78 |
|
|
|
7 |
B1 |
925 |
876 |
0.85 |
|
|
|
8 |
B2 |
1354 |
1283 |
65.85 |
|
|
|
9 |
B2 |
796 |
754 |
116.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6614.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6267.4 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.