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' |
3331 |
3331 |
0.74 |
|
|
|
| 2 |
A' |
3269 |
3269 |
2.28 |
|
|
|
| 3 |
A' |
3172 |
3172 |
2.19 |
|
|
|
| 4 |
A' |
1808 |
1808 |
2.77 |
|
|
|
| 5 |
A' |
1456 |
1456 |
8.60 |
|
|
|
| 6 |
A' |
1112 |
1112 |
8.61 |
|
|
|
| 7 |
A' |
756 |
756 |
17.95 |
|
|
|
| 8 |
A" |
1047 |
1047 |
72.78 |
|
|
|
| 9 |
A" |
964 |
964 |
25.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8457.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8457.1 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.