Vibrational Frequencies calculated at CISD/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 |
A' |
3712 |
3435 |
18.88 |
|
|
|
| 2 |
A' |
3573 |
3306 |
0.44 |
|
|
|
| 3 |
A' |
2988 |
2765 |
127.22 |
|
|
|
| 4 |
A' |
1802 |
1667 |
25.01 |
|
|
|
| 5 |
A' |
1478 |
1368 |
20.53 |
|
|
|
| 6 |
A' |
1465 |
1356 |
21.24 |
|
|
|
| 7 |
A' |
1121 |
1037 |
19.96 |
|
|
|
| 8 |
A" |
1192 |
1103 |
13.74 |
|
|
|
| 9 |
A" |
824 |
762 |
207.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9077.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8399.1 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.