Vibrational Frequencies calculated at CID/cc-pVDZ
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' |
3527 |
3259 |
1.20 |
|
|
|
2 |
A' |
3233 |
2988 |
36.18 |
|
|
|
3 |
A' |
3131 |
2893 |
33.18 |
|
|
|
4 |
A' |
1773 |
1638 |
18.94 |
|
|
|
5 |
A' |
1524 |
1408 |
4.31 |
|
|
|
6 |
A' |
1418 |
1310 |
40.09 |
|
|
|
7 |
A' |
1099 |
1016 |
32.24 |
|
|
|
8 |
A" |
1200 |
1109 |
45.60 |
|
|
|
9 |
A" |
1116 |
1032 |
13.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9010.8 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8326.0 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.