Vibrational Frequencies calculated at QCISD/aug-cc-pCVTZ
| 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 |
2955 |
2955 |
61.66 |
|
|
|
| 2 |
A1 |
1803 |
1803 |
87.47 |
|
|
|
| 3 |
A1 |
1544 |
1544 |
12.65 |
|
|
|
| 4 |
B1 |
1203 |
1203 |
6.19 |
|
|
|
| 5 |
B2 |
3025 |
3025 |
90.60 |
|
|
|
| 6 |
B2 |
1276 |
1276 |
11.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5902.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5902.8 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.