Vibrational Frequencies calculated at CCD/CEP-121G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
3056 |
2882 |
0.00 |
|
|
|
| 2 |
Ag |
1631 |
1539 |
0.00 |
|
|
|
| 3 |
Ag |
1350 |
1273 |
0.00 |
|
|
|
| 4 |
Au |
1002 |
945 |
0.00 |
|
|
|
| 5 |
B1u |
3028 |
2856 |
26.26 |
|
|
|
| 6 |
B1u |
1480 |
1396 |
5.49 |
|
|
|
| 7 |
B2g |
800 |
754 |
0.00 |
|
|
|
| 8 |
B2u |
3151 |
2972 |
61.17 |
|
|
|
| 9 |
B2u |
822 |
775 |
1.32 |
|
|
|
| 10 |
B3g |
3121 |
2944 |
0.00 |
|
|
|
| 11 |
B3g |
1229 |
1159 |
0.00 |
|
|
|
| 12 |
B3u |
933 |
880 |
116.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10801.6 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10187.0 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.