Vibrational Frequencies calculated at CID/3-21G
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 |
3153 |
2938 |
36.52 |
|
|
|
2 |
A1 |
1657 |
1544 |
5.15 |
|
|
|
3 |
A1 |
1127 |
1050 |
79.33 |
|
|
|
4 |
A1 |
511 |
476 |
9.60 |
|
|
|
5 |
A2 |
1330 |
1239 |
0.00 |
|
|
|
6 |
B1 |
3205 |
2986 |
67.74 |
|
|
|
7 |
B1 |
1206 |
1123 |
23.04 |
|
|
|
8 |
B2 |
1564 |
1457 |
45.10 |
|
|
|
9 |
B2 |
1193 |
1112 |
124.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7472.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6961.6 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.