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 |
3196 |
3080 |
10.86 |
|
|
|
| 2 |
A1 |
1993 |
1920 |
302.24 |
|
|
|
| 3 |
A1 |
1491 |
1436 |
25.16 |
|
|
|
| 4 |
A1 |
1165 |
1123 |
1.32 |
|
|
|
| 5 |
B1 |
602 |
581 |
140.78 |
|
|
|
| 6 |
B1 |
442 |
426 |
18.46 |
|
|
|
| 7 |
B2 |
3322 |
3201 |
0.67 |
|
|
|
| 8 |
B2 |
1168 |
1125 |
3.52 |
|
|
|
| 9 |
B2 |
376 |
362 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6877.4 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6627.1 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.