Vibrational Frequencies calculated at MP2/3-21G
| 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' |
3499 |
3340 |
20.69 |
|
|
|
| 2 |
A' |
3282 |
3133 |
6.87 |
|
|
|
| 3 |
A' |
3169 |
3025 |
1.40 |
|
|
|
| 4 |
A' |
1604 |
1531 |
4.44 |
|
|
|
| 5 |
A' |
1483 |
1415 |
4.24 |
|
|
|
| 6 |
A' |
1309 |
1249 |
72.77 |
|
|
|
| 7 |
A' |
1195 |
1141 |
7.93 |
|
|
|
| 8 |
A' |
849 |
811 |
47.39 |
|
|
|
| 9 |
A' |
496 |
473 |
10.58 |
|
|
|
| 10 |
A" |
1010 |
964 |
51.11 |
|
|
|
| 11 |
A" |
799 |
763 |
0.74 |
|
|
|
| 12 |
A" |
353 |
337 |
166.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9523.4 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 9090.1 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.