Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3135 |
3001 |
39.62 |
105.47 |
0.07 |
0.14 |
2 |
A1 |
1573 |
1506 |
0.47 |
3.31 |
0.71 |
0.83 |
3 |
A1 |
1144 |
1095 |
98.13 |
4.53 |
0.18 |
0.30 |
4 |
A1 |
538 |
515 |
4.90 |
1.32 |
0.62 |
0.76 |
5 |
A2 |
1306 |
1250 |
0.00 |
4.71 |
0.75 |
0.86 |
6 |
B1 |
3218 |
3080 |
28.12 |
37.22 |
0.75 |
0.86 |
7 |
B1 |
1213 |
1161 |
17.74 |
1.08 |
0.75 |
0.86 |
8 |
B2 |
1491 |
1427 |
14.24 |
1.18 |
0.75 |
0.86 |
9 |
B2 |
1129 |
1080 |
242.13 |
2.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7373.8 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7057.5 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.