Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
| 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 |
3029 |
2895 |
0.10 |
|
|
|
| 2 |
A1 |
1720 |
1644 |
0.94 |
|
|
|
| 3 |
A1 |
1399 |
1337 |
13.57 |
|
|
|
| 4 |
B1 |
1005 |
961 |
32.87 |
|
|
|
| 5 |
B2 |
3097 |
2960 |
6.70 |
|
|
|
| 6 |
B2 |
954 |
912 |
10.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5601.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5354.3 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.