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' |
3881 |
3450 |
6.55 |
41.95 |
0.70 |
0.83 |
2 |
A' |
3662 |
3255 |
9.77 |
72.12 |
0.15 |
0.27 |
3 |
A' |
3208 |
2852 |
69.97 |
45.27 |
0.37 |
0.54 |
4 |
A' |
1858 |
1651 |
13.27 |
12.18 |
0.71 |
0.83 |
5 |
A' |
1567 |
1393 |
14.68 |
6.57 |
0.75 |
0.85 |
6 |
A' |
1508 |
1341 |
14.60 |
17.57 |
0.25 |
0.40 |
7 |
A' |
1119 |
995 |
7.24 |
2.90 |
0.59 |
0.75 |
8 |
A" |
1259 |
1119 |
1.28 |
0.76 |
0.75 |
0.86 |
9 |
A" |
782 |
695 |
167.45 |
0.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9422.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8375.5 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.