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' |
3563 |
3354 |
1.56 |
|
|
|
| 2 |
A' |
3150 |
2966 |
45.26 |
|
|
|
| 3 |
A' |
3056 |
2877 |
78.40 |
|
|
|
| 4 |
A' |
1714 |
1614 |
21.90 |
|
|
|
| 5 |
A' |
1558 |
1466 |
6.20 |
|
|
|
| 6 |
A' |
1512 |
1423 |
3.45 |
|
|
|
| 7 |
A' |
1221 |
1149 |
12.45 |
|
|
|
| 8 |
A' |
1094 |
1030 |
6.87 |
|
|
|
| 9 |
A' |
903 |
850 |
155.19 |
|
|
|
| 10 |
A" |
3652 |
3438 |
0.45 |
|
|
|
| 11 |
A" |
3192 |
3005 |
36.32 |
|
|
|
| 12 |
A" |
1577 |
1484 |
1.13 |
|
|
|
| 13 |
A" |
1395 |
1313 |
0.01 |
|
|
|
| 14 |
A" |
996 |
938 |
0.19 |
|
|
|
| 15 |
A" |
337 |
317 |
42.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14459.1 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 13611.8 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.