Vibrational Frequencies calculated at CCSD/daug-cc-pVDZ
| 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' |
3615 |
3615 |
27.73 |
|
|
|
| 2 |
A' |
3470 |
3470 |
0.20 |
|
|
|
| 3 |
A' |
2923 |
2923 |
114.65 |
|
|
|
| 4 |
A' |
1706 |
1706 |
25.23 |
|
|
|
| 5 |
A' |
1424 |
1424 |
24.67 |
|
|
|
| 6 |
A' |
1399 |
1399 |
14.97 |
|
|
|
| 7 |
A' |
1073 |
1073 |
17.24 |
|
|
|
| 8 |
A" |
1140 |
1140 |
10.52 |
|
|
|
| 9 |
A" |
786 |
786 |
152.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8767.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8767.7 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.