Vibrational Frequencies calculated at QCISD/6-311G**
| 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' |
3890 |
3711 |
31.37 |
|
|
|
| 2 |
A' |
3276 |
3126 |
10.81 |
|
|
|
| 3 |
A' |
3223 |
3075 |
6.57 |
|
|
|
| 4 |
A' |
3170 |
3025 |
5.72 |
|
|
|
| 5 |
A' |
1726 |
1646 |
140.99 |
|
|
|
| 6 |
A' |
1467 |
1400 |
16.40 |
|
|
|
| 7 |
A' |
1386 |
1323 |
2.11 |
|
|
|
| 8 |
A' |
1338 |
1277 |
6.82 |
|
|
|
| 9 |
A' |
1145 |
1093 |
173.43 |
|
|
|
| 10 |
A' |
969 |
924 |
11.37 |
|
|
|
| 11 |
A' |
490 |
468 |
13.92 |
|
|
|
| 12 |
A" |
995 |
949 |
37.82 |
|
|
|
| 13 |
A" |
798 |
762 |
57.00 |
|
|
|
| 14 |
A" |
710 |
678 |
0.12 |
|
|
|
| 15 |
A" |
434 |
414 |
108.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12508.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 11934.3 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.