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 |
A1 |
3195 |
3195 |
42.43 |
|
|
|
| 2 |
A1 |
1619 |
1619 |
1.42 |
|
|
|
| 3 |
A1 |
1200 |
1200 |
114.81 |
|
|
|
| 4 |
A1 |
563 |
563 |
6.10 |
|
|
|
| 5 |
A2 |
1351 |
1351 |
0.00 |
|
|
|
| 6 |
B1 |
3268 |
3268 |
36.28 |
|
|
|
| 7 |
B1 |
1253 |
1253 |
22.56 |
|
|
|
| 8 |
B2 |
1549 |
1549 |
25.56 |
|
|
|
| 9 |
B2 |
1203 |
1203 |
250.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7599.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7599.9 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.