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' |
3503 |
3343 |
5.01 |
73.00 |
0.37 |
0.54 |
| 2 |
A' |
3340 |
3188 |
1.87 |
105.28 |
0.15 |
0.26 |
| 3 |
A' |
1726 |
1648 |
18.24 |
15.63 |
0.54 |
0.70 |
| 4 |
A' |
1399 |
1335 |
18.50 |
10.38 |
0.73 |
0.84 |
| 5 |
A' |
1147 |
1095 |
153.34 |
2.58 |
0.50 |
0.66 |
| 6 |
A' |
906 |
865 |
7.88 |
11.76 |
0.12 |
0.22 |
| 7 |
A" |
3442 |
3286 |
5.57 |
58.90 |
0.75 |
0.86 |
| 8 |
A" |
1273 |
1215 |
0.00 |
12.61 |
0.75 |
0.86 |
| 9 |
A" |
391 |
373 |
232.01 |
10.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8563.4 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 8173.7 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.