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 |
A' |
3540 |
3379 |
0.39 |
|
|
|
| 2 |
A' |
3111 |
2969 |
39.26 |
|
|
|
| 3 |
A' |
3025 |
2888 |
78.25 |
|
|
|
| 4 |
A' |
1681 |
1604 |
25.95 |
|
|
|
| 5 |
A' |
1522 |
1453 |
6.87 |
|
|
|
| 6 |
A' |
1496 |
1428 |
2.61 |
|
|
|
| 7 |
A' |
1210 |
1155 |
13.07 |
|
|
|
| 8 |
A' |
1082 |
1033 |
9.16 |
|
|
|
| 9 |
A' |
893 |
853 |
158.58 |
|
|
|
| 10 |
A" |
3626 |
3461 |
0.03 |
|
|
|
| 11 |
A" |
3149 |
3005 |
35.19 |
|
|
|
| 12 |
A" |
1541 |
1471 |
2.38 |
|
|
|
| 13 |
A" |
1380 |
1317 |
0.00 |
|
|
|
| 14 |
A" |
991 |
946 |
0.33 |
|
|
|
| 15 |
A" |
325 |
310 |
39.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14285.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 13634.4 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.