Vibrational Frequencies calculated at MP2=FULL/aug-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 |
3131 |
2995 |
37.31 |
110.31 |
0.06 |
0.12 |
2 |
A1 |
1571 |
1502 |
0.21 |
2.88 |
0.74 |
0.85 |
3 |
A1 |
1140 |
1090 |
98.25 |
6.87 |
0.11 |
0.20 |
4 |
A1 |
536 |
512 |
5.02 |
1.12 |
0.57 |
0.73 |
5 |
A2 |
1300 |
1244 |
0.00 |
3.83 |
0.75 |
0.86 |
6 |
B1 |
3216 |
3076 |
22.98 |
36.39 |
0.75 |
0.86 |
7 |
B1 |
1208 |
1155 |
16.03 |
0.54 |
0.75 |
0.86 |
8 |
B2 |
1483 |
1419 |
12.59 |
0.54 |
0.75 |
0.86 |
9 |
B2 |
1119 |
1071 |
254.03 |
2.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7352.0 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 7031.5 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.