Vibrational Frequencies calculated at MP2=FULL/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' |
3557 |
3396 |
20.37 |
82.95 |
0.59 |
0.74 |
2 |
A' |
3393 |
3239 |
1.01 |
181.17 |
0.25 |
0.40 |
3 |
A' |
2850 |
2721 |
150.96 |
114.21 |
0.41 |
0.58 |
4 |
A' |
1797 |
1716 |
12.97 |
19.86 |
0.47 |
0.64 |
5 |
A' |
1462 |
1396 |
34.35 |
14.65 |
0.75 |
0.86 |
6 |
A' |
1368 |
1306 |
7.04 |
10.09 |
0.12 |
0.21 |
7 |
A' |
1108 |
1058 |
22.52 |
8.88 |
0.70 |
0.82 |
8 |
A" |
1199 |
1145 |
9.07 |
0.87 |
0.75 |
0.86 |
9 |
A" |
935 |
893 |
256.32 |
0.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8834.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8435.0 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.