Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
3175 |
2999 |
9.34 |
168.69 |
0.09 |
0.17 |
| 2 |
A1 |
1560 |
1473 |
1.86 |
3.16 |
0.72 |
0.84 |
| 3 |
A1 |
1325 |
1251 |
10.37 |
21.25 |
0.14 |
0.24 |
| 4 |
A1 |
1167 |
1102 |
0.30 |
2.96 |
0.27 |
0.43 |
| 5 |
A1 |
922 |
871 |
51.97 |
9.21 |
0.75 |
0.86 |
| 6 |
A2 |
3264 |
3083 |
0.00 |
87.38 |
0.75 |
0.86 |
| 7 |
A2 |
1189 |
1123 |
0.00 |
3.67 |
0.75 |
0.86 |
| 8 |
A2 |
1064 |
1004 |
0.00 |
0.10 |
0.75 |
0.86 |
| 9 |
B1 |
3279 |
3097 |
28.67 |
12.15 |
0.75 |
0.86 |
| 10 |
B1 |
1184 |
1119 |
2.99 |
11.09 |
0.75 |
0.86 |
| 11 |
B1 |
828 |
782 |
0.00 |
6.08 |
0.75 |
0.86 |
| 12 |
B2 |
3167 |
2991 |
22.74 |
7.98 |
0.75 |
0.86 |
| 13 |
B2 |
1524 |
1439 |
0.16 |
5.36 |
0.75 |
0.86 |
| 14 |
B2 |
1167 |
1102 |
1.02 |
2.06 |
0.75 |
0.86 |
| 15 |
B2 |
876 |
827 |
8.88 |
3.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12845.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 12132.4 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.