Vibrational Frequencies calculated at QCISD/6-31G**
| 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' |
3913 |
3684 |
15.32 |
|
|
|
| 2 |
A' |
3204 |
3017 |
35.85 |
|
|
|
| 3 |
A' |
3070 |
2890 |
54.84 |
|
|
|
| 4 |
A' |
1573 |
1481 |
3.23 |
|
|
|
| 5 |
A' |
1537 |
1446 |
9.68 |
|
|
|
| 6 |
A' |
1418 |
1335 |
30.28 |
|
|
|
| 7 |
A' |
1114 |
1048 |
7.80 |
|
|
|
| 8 |
A' |
1085 |
1022 |
108.15 |
|
|
|
| 9 |
A" |
3129 |
2946 |
77.28 |
|
|
|
| 10 |
A" |
1557 |
1465 |
0.89 |
|
|
|
| 11 |
A" |
1206 |
1135 |
1.74 |
|
|
|
| 12 |
A" |
341 |
321 |
128.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11572.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 10894.5 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.