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' |
3150 |
2997 |
11.82 |
87.37 |
0.11 |
0.19 |
| 2 |
A' |
1585 |
1508 |
1.23 |
14.11 |
0.73 |
0.84 |
| 3 |
A' |
1363 |
1297 |
96.69 |
2.78 |
0.63 |
0.77 |
| 4 |
A' |
1079 |
1027 |
113.11 |
3.80 |
0.74 |
0.85 |
| 5 |
A' |
570 |
542 |
50.36 |
24.29 |
0.27 |
0.43 |
| 6 |
A' |
254 |
242 |
0.39 |
5.38 |
0.44 |
0.61 |
| 7 |
A" |
3231 |
3073 |
5.45 |
58.26 |
0.75 |
0.86 |
| 8 |
A" |
1263 |
1202 |
1.51 |
9.36 |
0.75 |
0.86 |
| 9 |
A" |
911 |
867 |
0.55 |
4.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6703.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6376.6 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.