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' |
3336 |
2965 |
6.57 |
38.00 |
0.36 |
0.53 |
2 |
A' |
1435 |
1276 |
37.38 |
6.46 |
0.74 |
0.85 |
3 |
A' |
1241 |
1103 |
50.29 |
4.14 |
0.60 |
0.75 |
4 |
A' |
678 |
602 |
21.26 |
9.10 |
0.12 |
0.22 |
5 |
A' |
388 |
345 |
3.83 |
3.94 |
0.29 |
0.45 |
6 |
A' |
184 |
164 |
0.67 |
3.56 |
0.60 |
0.75 |
7 |
A" |
1341 |
1192 |
78.76 |
8.20 |
0.75 |
0.86 |
8 |
A" |
841 |
747 |
99.39 |
9.05 |
0.75 |
0.86 |
9 |
A" |
313 |
278 |
0.38 |
2.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4877.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4336.0 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.