Vibrational Frequencies calculated at MP2/cc-pVQZ
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' |
3549 |
3366 |
0.44 |
107.78 |
0.08 |
0.15 |
2 |
A' |
3136 |
2974 |
28.07 |
82.23 |
0.39 |
0.56 |
3 |
A' |
3046 |
2889 |
66.46 |
152.60 |
0.06 |
0.12 |
4 |
A' |
1665 |
1579 |
21.09 |
3.54 |
0.68 |
0.81 |
5 |
A' |
1522 |
1443 |
6.15 |
7.08 |
0.70 |
0.82 |
6 |
A' |
1468 |
1393 |
1.40 |
1.18 |
0.42 |
0.59 |
7 |
A' |
1188 |
1126 |
6.97 |
0.78 |
0.51 |
0.68 |
8 |
A' |
1085 |
1029 |
10.57 |
9.49 |
0.18 |
0.30 |
9 |
A' |
853 |
809 |
146.08 |
0.80 |
0.58 |
0.73 |
10 |
A" |
3642 |
3454 |
4.46 |
46.06 |
0.75 |
0.86 |
11 |
A" |
3175 |
3011 |
21.81 |
55.15 |
0.75 |
0.86 |
12 |
A" |
1540 |
1460 |
4.01 |
7.29 |
0.75 |
0.86 |
13 |
A" |
1357 |
1287 |
0.15 |
0.66 |
0.75 |
0.86 |
14 |
A" |
982 |
931 |
0.01 |
0.02 |
0.75 |
0.86 |
15 |
A" |
307 |
291 |
33.17 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14256.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 13520.8 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.