Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3156 |
3027 |
14.46 |
231.78 |
0.06 |
0.12 |
| 2 |
A1 |
1532 |
1469 |
1.53 |
3.26 |
0.23 |
0.38 |
| 3 |
A1 |
1295 |
1242 |
10.24 |
31.23 |
0.10 |
0.19 |
| 4 |
A1 |
1135 |
1089 |
0.78 |
5.44 |
0.12 |
0.22 |
| 5 |
A1 |
880 |
844 |
68.93 |
8.86 |
0.73 |
0.85 |
| 6 |
A2 |
3252 |
3118 |
0.00 |
98.54 |
0.75 |
0.86 |
| 7 |
A2 |
1166 |
1118 |
0.00 |
0.86 |
0.75 |
0.86 |
| 8 |
A2 |
1032 |
989 |
0.00 |
0.01 |
0.75 |
0.86 |
| 9 |
B1 |
3266 |
3133 |
27.60 |
19.47 |
0.75 |
0.86 |
| 10 |
B1 |
1147 |
1100 |
3.37 |
3.01 |
0.75 |
0.86 |
| 11 |
B1 |
813 |
779 |
0.20 |
2.51 |
0.75 |
0.86 |
| 12 |
B2 |
3148 |
3019 |
25.83 |
9.18 |
0.75 |
0.86 |
| 13 |
B2 |
1496 |
1434 |
0.07 |
2.90 |
0.75 |
0.86 |
| 14 |
B2 |
1146 |
1099 |
0.18 |
0.17 |
0.75 |
0.86 |
| 15 |
B2 |
810 |
777 |
7.62 |
4.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12636.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 12118.2 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.