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' |
3260 |
3111 |
3.37 |
|
|
|
| 2 |
A' |
1360 |
1298 |
25.87 |
|
|
|
| 3 |
A' |
1142 |
1090 |
145.21 |
|
|
|
| 4 |
A' |
649 |
619 |
49.42 |
|
|
|
| 5 |
A' |
385 |
367 |
5.45 |
|
|
|
| 6 |
A' |
245 |
234 |
1.04 |
|
|
|
| 7 |
A" |
1260 |
1202 |
74.46 |
|
|
|
| 8 |
A" |
696 |
664 |
223.17 |
|
|
|
| 9 |
A" |
320 |
306 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4657.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4446.0 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.