Vibrational Frequencies calculated at CCSD/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 |
3194 |
3048 |
0.00 |
|
|
|
| 2 |
Ag |
1705 |
1627 |
0.00 |
|
|
|
| 3 |
Ag |
1395 |
1332 |
0.00 |
|
|
|
| 4 |
Au |
1046 |
999 |
0.00 |
|
|
|
| 5 |
B1u |
3176 |
3032 |
16.48 |
|
|
|
| 6 |
B1u |
1502 |
1434 |
6.45 |
|
|
|
| 7 |
B2g |
803 |
767 |
0.00 |
|
|
|
| 8 |
B2u |
3283 |
3133 |
27.51 |
|
|
|
| 9 |
B2u |
837 |
799 |
0.17 |
|
|
|
| 10 |
B3g |
3256 |
3107 |
0.00 |
|
|
|
| 11 |
B3g |
1252 |
1195 |
0.00 |
|
|
|
| 12 |
B3u |
956 |
913 |
98.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11202.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10691.9 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.