Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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 |
3290 |
3147 |
9.02 |
|
|
|
| 2 |
A1 |
1825 |
1746 |
45.08 |
|
|
|
| 3 |
A1 |
1300 |
1243 |
32.20 |
|
|
|
| 4 |
A1 |
1040 |
995 |
66.86 |
|
|
|
| 5 |
A1 |
232 |
222 |
2.79 |
|
|
|
| 6 |
A2 |
877 |
839 |
0.00 |
|
|
|
| 7 |
A2 |
515 |
492 |
0.00 |
|
|
|
| 8 |
B1 |
803 |
769 |
27.88 |
|
|
|
| 9 |
B2 |
3265 |
3124 |
0.76 |
|
|
|
| 10 |
B2 |
1428 |
1366 |
44.47 |
|
|
|
| 11 |
B2 |
1175 |
1124 |
96.91 |
|
|
|
| 12 |
B2 |
779 |
746 |
31.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8264.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7906.5 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.