Vibrational Frequencies calculated at QCISD/6-31G*
| 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 |
3107 |
2959 |
43.45 |
|
|
|
| 2 |
A1 |
1598 |
1521 |
4.79 |
|
|
|
| 3 |
A1 |
1147 |
1092 |
99.28 |
|
|
|
| 4 |
A1 |
523 |
498 |
5.58 |
|
|
|
| 5 |
A2 |
1297 |
1235 |
0.00 |
|
|
|
| 6 |
B1 |
3178 |
3027 |
61.50 |
|
|
|
| 7 |
B1 |
1212 |
1154 |
21.07 |
|
|
|
| 8 |
B2 |
1513 |
1441 |
47.41 |
|
|
|
| 9 |
B2 |
1165 |
1109 |
199.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7369.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7018.4 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.