Vibrational Frequencies calculated at CCSD/6-31G*
| 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' |
3603 |
3402 |
15.18 |
|
|
|
| 2 |
A' |
3455 |
3262 |
2.45 |
|
|
|
| 3 |
A' |
2917 |
2754 |
141.00 |
|
|
|
| 4 |
A' |
1745 |
1648 |
18.08 |
|
|
|
| 5 |
A' |
1456 |
1375 |
17.97 |
|
|
|
| 6 |
A' |
1434 |
1354 |
20.20 |
|
|
|
| 7 |
A' |
1087 |
1027 |
20.11 |
|
|
|
| 8 |
A" |
1165 |
1100 |
11.23 |
|
|
|
| 9 |
A" |
797 |
752 |
213.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8829.2 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8337.5 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.