Vibrational Frequencies calculated at CCSD=FULL/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' |
3617 |
3617 |
27.74 |
|
|
|
| 2 |
A' |
3472 |
3472 |
0.20 |
|
|
|
| 3 |
A' |
2929 |
2929 |
113.51 |
|
|
|
| 4 |
A' |
1707 |
1707 |
25.33 |
|
|
|
| 5 |
A' |
1427 |
1427 |
24.08 |
|
|
|
| 6 |
A' |
1400 |
1400 |
15.17 |
|
|
|
| 7 |
A' |
1074 |
1074 |
17.34 |
|
|
|
| 8 |
A" |
1141 |
1141 |
10.50 |
|
|
|
| 9 |
A" |
790 |
790 |
152.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8779.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8779.6 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.