Vibrational Frequencies calculated at MP2=FULL/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 |
3441 |
3270 |
2.46 |
107.32 |
0.20 |
0.33 |
2 |
A1 |
1768 |
1680 |
1.80 |
28.86 |
0.19 |
0.32 |
3 |
A1 |
1085 |
1031 |
3.10 |
5.25 |
0.33 |
0.50 |
4 |
A1 |
868 |
825 |
41.51 |
7.07 |
0.50 |
0.67 |
5 |
A2 |
577 |
548 |
0.00 |
0.74 |
0.75 |
0.86 |
6 |
B1 |
491 |
467 |
74.57 |
0.77 |
0.75 |
0.86 |
7 |
B2 |
3373 |
3206 |
48.87 |
17.47 |
0.75 |
0.86 |
8 |
B2 |
937 |
890 |
6.14 |
2.63 |
0.75 |
0.86 |
9 |
B2 |
191i |
182i |
3.34 |
15.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6174.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5867.8 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.