Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| 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' |
3881 |
3735 |
30.94 |
|
|
|
| 2 |
A' |
3143 |
3024 |
23.81 |
|
|
|
| 3 |
A' |
3028 |
2915 |
53.90 |
|
|
|
| 4 |
A' |
1535 |
1478 |
4.67 |
|
|
|
| 5 |
A' |
1500 |
1444 |
3.92 |
|
|
|
| 6 |
A' |
1392 |
1340 |
25.86 |
|
|
|
| 7 |
A' |
1096 |
1055 |
5.72 |
|
|
|
| 8 |
A' |
1072 |
1031 |
108.96 |
|
|
|
| 9 |
A" |
3085 |
2969 |
46.75 |
|
|
|
| 10 |
A" |
1525 |
1468 |
2.58 |
|
|
|
| 11 |
A" |
1190 |
1145 |
0.82 |
|
|
|
| 12 |
A" |
294 |
283 |
103.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11370.6 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 10943.0 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.