Vibrational Frequencies calculated at QCISD/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' |
3379 |
3181 |
0.28 |
|
|
|
2 |
A' |
3223 |
3034 |
0.41 |
|
|
|
3 |
A' |
1534 |
1444 |
10.67 |
|
|
|
4 |
A' |
1386 |
1305 |
11.03 |
|
|
|
5 |
A' |
1241 |
1169 |
22.11 |
|
|
|
6 |
A' |
1006 |
947 |
5.79 |
|
|
|
7 |
A' |
526 |
495 |
4.26 |
|
|
|
8 |
A" |
866 |
815 |
30.52 |
|
|
|
9 |
A" |
618 |
581 |
2.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6889.4 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6485.7 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.