Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3168 |
3003 |
11.20 |
216.37 |
0.09 |
0.17 |
| 2 |
A1 |
1570 |
1489 |
2.66 |
2.21 |
0.66 |
0.79 |
| 3 |
A1 |
1318 |
1250 |
9.42 |
26.27 |
0.11 |
0.21 |
| 4 |
A1 |
1186 |
1124 |
0.00 |
3.58 |
0.23 |
0.37 |
| 5 |
A1 |
899 |
852 |
67.48 |
10.86 |
0.75 |
0.86 |
| 6 |
A2 |
3259 |
3089 |
0.00 |
98.77 |
0.75 |
0.86 |
| 7 |
A2 |
1204 |
1142 |
0.00 |
1.76 |
0.75 |
0.86 |
| 8 |
A2 |
1069 |
1014 |
0.00 |
0.04 |
0.75 |
0.86 |
| 9 |
B1 |
3273 |
3102 |
37.11 |
17.01 |
0.75 |
0.86 |
| 10 |
B1 |
1192 |
1130 |
4.01 |
8.26 |
0.75 |
0.86 |
| 11 |
B1 |
840 |
796 |
0.00 |
5.55 |
0.75 |
0.86 |
| 12 |
B2 |
3161 |
2997 |
27.38 |
10.18 |
0.75 |
0.86 |
| 13 |
B2 |
1539 |
1459 |
0.10 |
5.78 |
0.75 |
0.86 |
| 14 |
B2 |
1173 |
1112 |
4.35 |
2.68 |
0.75 |
0.86 |
| 15 |
B2 |
850 |
806 |
9.23 |
3.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12850.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 12181.2 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.