Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3677 |
42.12 |
|
|
|
| 2 |
A' |
3518 |
3326 |
1.74 |
|
|
|
| 3 |
A' |
1706 |
1613 |
23.97 |
|
|
|
| 4 |
A' |
1422 |
1344 |
25.86 |
|
|
|
| 5 |
A' |
1178 |
1114 |
135.76 |
|
|
|
| 6 |
A' |
948 |
896 |
11.94 |
|
|
|
| 7 |
A" |
3616 |
3418 |
1.39 |
|
|
|
| 8 |
A" |
1346 |
1273 |
0.06 |
|
|
|
| 9 |
A" |
446 |
422 |
211.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9035.3 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8542.0 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.