Vibrational Frequencies calculated at CCSD=FULL/TZVP
| 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 |
3190 |
3023 |
0.00 |
|
|
|
| 2 |
Ag |
1706 |
1616 |
0.00 |
|
|
|
| 3 |
Ag |
1396 |
1323 |
0.00 |
|
|
|
| 4 |
Au |
1049 |
994 |
0.00 |
|
|
|
| 5 |
B1u |
3172 |
3006 |
16.29 |
|
|
|
| 6 |
B1u |
1504 |
1425 |
6.62 |
|
|
|
| 7 |
B2g |
812 |
769 |
0.00 |
|
|
|
| 8 |
B2u |
3279 |
3107 |
27.05 |
|
|
|
| 9 |
B2u |
840 |
796 |
0.19 |
|
|
|
| 10 |
B3g |
3252 |
3082 |
0.00 |
|
|
|
| 11 |
B3g |
1253 |
1188 |
0.00 |
|
|
|
| 12 |
B3u |
960 |
910 |
98.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11206.8 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 10618.4 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.