Vibrational Frequencies calculated at MP2/3-21G*
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 |
3528 |
3356 |
31.24 |
98.88 |
0.12 |
0.22 |
2 |
A1 |
2640 |
2512 |
78.77 |
83.74 |
0.13 |
0.23 |
3 |
A1 |
1749 |
1664 |
58.33 |
6.57 |
0.74 |
0.85 |
4 |
A1 |
1391 |
1323 |
51.42 |
11.44 |
0.06 |
0.11 |
5 |
A1 |
1190 |
1132 |
0.07 |
19.19 |
0.57 |
0.73 |
6 |
A2 |
893 |
849 |
0.00 |
0.54 |
0.75 |
0.86 |
7 |
B1 |
1025 |
975 |
57.30 |
0.22 |
0.75 |
0.86 |
8 |
B1 |
785 |
746 |
281.26 |
0.05 |
0.75 |
0.86 |
9 |
B2 |
3628 |
3452 |
19.96 |
62.52 |
0.75 |
0.86 |
10 |
B2 |
2721 |
2588 |
159.90 |
30.88 |
0.75 |
0.86 |
11 |
B2 |
1188 |
1130 |
44.16 |
2.40 |
0.75 |
0.86 |
12 |
B2 |
771 |
734 |
0.00 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10754.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10230.7 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.