Vibrational Frequencies calculated at CID/Def2TZVPP
| 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' |
3248 |
3248 |
2.32 |
|
|
|
| 2 |
A' |
3187 |
3187 |
4.62 |
|
|
|
| 3 |
A' |
2018 |
2018 |
335.11 |
|
|
|
| 4 |
A' |
1582 |
1582 |
0.88 |
|
|
|
| 5 |
A' |
1276 |
1276 |
16.72 |
|
|
|
| 6 |
A' |
944 |
944 |
456.64 |
|
|
|
| 7 |
A' |
853 |
853 |
72.89 |
|
|
|
| 8 |
A' |
505 |
505 |
45.25 |
|
|
|
| 9 |
A" |
3360 |
3360 |
1.51 |
|
|
|
| 10 |
A" |
1205 |
1205 |
9.63 |
|
|
|
| 11 |
A" |
1023 |
1023 |
10.20 |
|
|
|
| 12 |
A" |
349 |
349 |
3.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9774.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9774.6 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.