Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3609 |
3208 |
0.39 |
43.58 |
0.70 |
0.82 |
| 2 |
A' |
3500 |
3111 |
2.30 |
55.95 |
0.24 |
0.39 |
| 3 |
A' |
3452 |
3069 |
12.53 |
40.83 |
0.17 |
0.30 |
| 4 |
A' |
1754 |
1559 |
10.15 |
15.90 |
0.69 |
0.82 |
| 5 |
A' |
1553 |
1381 |
25.44 |
6.34 |
0.61 |
0.76 |
| 6 |
A' |
1412 |
1255 |
31.68 |
8.66 |
0.51 |
0.68 |
| 7 |
A' |
1113 |
989 |
3.20 |
4.98 |
0.73 |
0.85 |
| 8 |
A' |
629 |
559 |
8.46 |
8.52 |
0.33 |
0.49 |
| 9 |
A' |
337 |
299 |
0.35 |
4.47 |
0.52 |
0.69 |
| 10 |
A" |
1111 |
987 |
9.55 |
0.46 |
0.75 |
0.86 |
| 11 |
A" |
985 |
875 |
10.66 |
0.01 |
0.75 |
0.86 |
| 12 |
A" |
593 |
527 |
1.21 |
3.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10023.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8910.0 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.