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 |
A' |
3542 |
3356 |
0.34 |
|
|
|
| 2 |
A' |
3111 |
2947 |
39.04 |
|
|
|
| 3 |
A' |
3025 |
2866 |
77.80 |
|
|
|
| 4 |
A' |
1682 |
1593 |
26.14 |
|
|
|
| 5 |
A' |
1524 |
1444 |
6.83 |
|
|
|
| 6 |
A' |
1497 |
1419 |
2.58 |
|
|
|
| 7 |
A' |
1211 |
1147 |
12.79 |
|
|
|
| 8 |
A' |
1084 |
1027 |
9.35 |
|
|
|
| 9 |
A' |
892 |
845 |
159.99 |
|
|
|
| 10 |
A" |
3627 |
3437 |
0.05 |
|
|
|
| 11 |
A" |
3149 |
2984 |
34.75 |
|
|
|
| 12 |
A" |
1542 |
1461 |
2.45 |
|
|
|
| 13 |
A" |
1380 |
1308 |
0.00 |
|
|
|
| 14 |
A" |
992 |
940 |
0.30 |
|
|
|
| 15 |
A" |
325 |
308 |
39.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14290.8 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 13540.5 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.