Vibrational Frequencies calculated at CCSD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3140 |
2994 |
13.28 |
|
|
|
| 2 |
A1 |
1496 |
1426 |
0.06 |
|
|
|
| 3 |
A1 |
738 |
703 |
12.10 |
|
|
|
| 4 |
A1 |
299 |
285 |
0.36 |
|
|
|
| 5 |
A2 |
1238 |
1180 |
0.00 |
|
|
|
| 6 |
B1 |
3214 |
3064 |
1.29 |
|
|
|
| 7 |
B1 |
933 |
890 |
3.76 |
|
|
|
| 8 |
B2 |
1367 |
1304 |
51.50 |
|
|
|
| 9 |
B2 |
801 |
764 |
126.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6612.2 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6304.7 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.