Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
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' |
3376 |
3120 |
1.05 |
|
|
|
2 |
A' |
3227 |
2982 |
1.74 |
|
|
|
3 |
A' |
1730 |
1598 |
14.21 |
|
|
|
4 |
A' |
1499 |
1385 |
6.01 |
|
|
|
5 |
A' |
1302 |
1203 |
18.15 |
|
|
|
6 |
A' |
831 |
768 |
143.51 |
|
|
|
7 |
A' |
526 |
486 |
1.53 |
|
|
|
8 |
A" |
1131 |
1045 |
20.24 |
|
|
|
9 |
A" |
723 |
668 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7172.4 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 6627.3 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.