Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3500 |
3341 |
20.78 |
|
|
|
2 |
A' |
3283 |
3135 |
6.82 |
|
|
|
3 |
A' |
3169 |
3026 |
1.38 |
|
|
|
4 |
A' |
1605 |
1532 |
4.44 |
|
|
|
5 |
A' |
1483 |
1416 |
4.20 |
|
|
|
6 |
A' |
1309 |
1250 |
72.82 |
|
|
|
7 |
A' |
1195 |
1141 |
7.93 |
|
|
|
8 |
A' |
849 |
811 |
47.47 |
|
|
|
9 |
A' |
496 |
473 |
10.58 |
|
|
|
10 |
A" |
1010 |
964 |
51.13 |
|
|
|
11 |
A" |
800 |
763 |
0.74 |
|
|
|
12 |
A" |
353 |
337 |
166.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9525.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9094.9 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.