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' |
3153 |
3035 |
7.40 |
|
|
|
| 2 |
A' |
3060 |
2945 |
13.29 |
|
|
|
| 3 |
A' |
2410 |
2319 |
59.97 |
|
|
|
| 4 |
A' |
1497 |
1441 |
4.27 |
|
|
|
| 5 |
A' |
1347 |
1297 |
0.01 |
|
|
|
| 6 |
A' |
1130 |
1087 |
17.55 |
|
|
|
| 7 |
A' |
1007 |
969 |
35.07 |
|
|
|
| 8 |
A' |
744 |
716 |
0.75 |
|
|
|
| 9 |
A' |
694 |
668 |
9.39 |
|
|
|
| 10 |
A" |
3139 |
3021 |
7.86 |
|
|
|
| 11 |
A" |
2415 |
2324 |
77.85 |
|
|
|
| 12 |
A" |
1504 |
1447 |
4.85 |
|
|
|
| 13 |
A" |
1048 |
1009 |
16.89 |
|
|
|
| 14 |
A" |
702 |
676 |
1.40 |
|
|
|
| 15 |
A" |
233 |
224 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12041.3 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 11588.5 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.