Vibrational Frequencies calculated at MP2/6-311+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' |
3204 |
3023 |
2.14 |
|
|
|
2 |
A' |
3199 |
3018 |
9.39 |
|
|
|
3 |
A' |
2058 |
1942 |
466.52 |
|
|
|
4 |
A' |
1488 |
1404 |
5.47 |
|
|
|
5 |
A' |
1213 |
1144 |
6.52 |
|
|
|
6 |
A' |
761 |
718 |
607.51 |
|
|
|
7 |
A' |
592 |
558 |
127.83 |
|
|
|
8 |
A' |
498 |
470 |
73.50 |
|
|
|
9 |
A" |
3326 |
3138 |
0.01 |
|
|
|
10 |
A" |
1143 |
1079 |
6.71 |
|
|
|
11 |
A" |
960 |
905 |
11.85 |
|
|
|
12 |
A" |
386 |
364 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9413.8 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 8881.0 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.