Vibrational Frequencies calculated at CCSD=FULL/aug-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' |
3173 |
3173 |
1.61 |
|
|
|
| 2 |
A' |
3088 |
3088 |
14.25 |
|
|
|
| 3 |
A' |
1950 |
1950 |
241.58 |
|
|
|
| 4 |
A' |
1510 |
1510 |
1.10 |
|
|
|
| 5 |
A' |
1213 |
1213 |
13.74 |
|
|
|
| 6 |
A' |
930 |
930 |
397.40 |
|
|
|
| 7 |
A' |
755 |
755 |
72.30 |
|
|
|
| 8 |
A' |
463 |
463 |
32.71 |
|
|
|
| 9 |
A" |
3291 |
3291 |
1.76 |
|
|
|
| 10 |
A" |
1149 |
1149 |
10.52 |
|
|
|
| 11 |
A" |
956 |
956 |
9.81 |
|
|
|
| 12 |
A" |
317 |
317 |
4.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9396.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9396.9 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.