Vibrational Frequencies calculated at CCSD=FULL/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' |
3776 |
3586 |
14.79 |
|
|
|
| 2 |
A' |
3169 |
3010 |
31.62 |
|
|
|
| 3 |
A' |
3038 |
2885 |
50.26 |
|
|
|
| 4 |
A' |
1563 |
1485 |
3.23 |
|
|
|
| 5 |
A' |
1530 |
1453 |
6.11 |
|
|
|
| 6 |
A' |
1425 |
1354 |
32.63 |
|
|
|
| 7 |
A' |
1113 |
1058 |
6.89 |
|
|
|
| 8 |
A' |
1088 |
1033 |
108.02 |
|
|
|
| 9 |
A" |
3092 |
2937 |
71.50 |
|
|
|
| 10 |
A" |
1550 |
1472 |
1.76 |
|
|
|
| 11 |
A" |
1200 |
1139 |
0.97 |
|
|
|
| 12 |
A" |
350 |
332 |
134.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11446.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 10871.8 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.