Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
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' |
3555 |
3354 |
0.52 |
105.92 |
0.07 |
0.12 |
2 |
A' |
3134 |
2956 |
25.77 |
82.38 |
0.41 |
0.58 |
3 |
A' |
3046 |
2873 |
68.17 |
142.24 |
0.07 |
0.12 |
4 |
A' |
1663 |
1569 |
23.61 |
2.12 |
0.75 |
0.85 |
5 |
A' |
1526 |
1439 |
6.44 |
4.95 |
0.73 |
0.84 |
6 |
A' |
1475 |
1391 |
1.89 |
0.40 |
0.68 |
0.81 |
7 |
A' |
1184 |
1117 |
5.99 |
0.27 |
0.22 |
0.37 |
8 |
A' |
1086 |
1024 |
12.41 |
10.00 |
0.12 |
0.22 |
9 |
A' |
838 |
790 |
144.30 |
1.38 |
0.63 |
0.78 |
10 |
A" |
3650 |
3443 |
6.05 |
43.19 |
0.75 |
0.86 |
11 |
A" |
3173 |
2994 |
21.34 |
50.91 |
0.75 |
0.86 |
12 |
A" |
1545 |
1457 |
4.84 |
6.04 |
0.75 |
0.86 |
13 |
A" |
1354 |
1277 |
0.08 |
0.71 |
0.75 |
0.86 |
14 |
A" |
982 |
926 |
0.01 |
0.12 |
0.75 |
0.86 |
15 |
A" |
300 |
283 |
32.60 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14254.1 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 13447.3 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.