Vibrational Frequencies calculated at CID/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 |
3364 |
3126 |
9.97 |
|
|
|
| 2 |
A1 |
1883 |
1749 |
47.18 |
|
|
|
| 3 |
A1 |
1348 |
1252 |
43.80 |
|
|
|
| 4 |
A1 |
1080 |
1004 |
72.61 |
|
|
|
| 5 |
A1 |
246 |
228 |
2.92 |
|
|
|
| 6 |
A2 |
935 |
869 |
0.00 |
|
|
|
| 7 |
A2 |
539 |
501 |
0.00 |
|
|
|
| 8 |
B1 |
844 |
784 |
40.42 |
|
|
|
| 9 |
B2 |
3339 |
3102 |
1.94 |
|
|
|
| 10 |
B2 |
1472 |
1367 |
43.10 |
|
|
|
| 11 |
B2 |
1206 |
1121 |
129.28 |
|
|
|
| 12 |
B2 |
813 |
755 |
35.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8533.9 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 7928.8 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.