Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
3797 |
3578 |
23.61 |
68.55 |
0.30 |
0.46 |
2 |
A' |
3222 |
3036 |
27.47 |
61.92 |
0.59 |
0.74 |
3 |
A' |
3076 |
2898 |
49.94 |
109.35 |
0.05 |
0.10 |
4 |
A' |
1579 |
1488 |
3.40 |
19.12 |
0.74 |
0.85 |
5 |
A' |
1541 |
1452 |
6.52 |
8.17 |
0.67 |
0.80 |
6 |
A' |
1418 |
1336 |
27.83 |
4.88 |
0.74 |
0.85 |
7 |
A' |
1115 |
1051 |
2.00 |
7.46 |
0.44 |
0.61 |
8 |
A' |
1086 |
1023 |
118.57 |
1.25 |
0.42 |
0.59 |
9 |
A" |
3143 |
2961 |
66.44 |
59.51 |
0.75 |
0.86 |
10 |
A" |
1566 |
1476 |
1.90 |
20.19 |
0.75 |
0.86 |
11 |
A" |
1206 |
1136 |
0.65 |
8.32 |
0.75 |
0.86 |
12 |
A" |
352 |
331 |
137.20 |
3.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11550.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10882.9 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.