Vibrational Frequencies calculated at CCSD/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' |
3847 |
3644 |
139.22 |
|
|
|
| 2 |
A' |
3193 |
3024 |
4.36 |
|
|
|
| 3 |
A' |
1792 |
1698 |
311.74 |
|
|
|
| 4 |
A' |
1362 |
1290 |
1.03 |
|
|
|
| 5 |
A' |
1068 |
1011 |
145.33 |
|
|
|
| 6 |
A' |
929 |
880 |
16.86 |
|
|
|
| 7 |
A' |
637 |
603 |
67.25 |
|
|
|
| 8 |
A' |
340 |
322 |
12.88 |
|
|
|
| 9 |
A" |
3285 |
3111 |
|
|
|
|
| 10 |
A" |
803 |
761 |
36.83 |
|
|
|
| 11 |
A" |
632 |
599 |
81.65 |
|
|
|
| 12 |
A" |
322 |
305 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9104.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8624.7 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.