Vibrational Frequencies calculated at MP2/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 |
3637 |
3464 |
37.82 |
107.79 |
0.11 |
0.20 |
2 |
A1 |
2624 |
2499 |
99.21 |
120.80 |
0.11 |
0.20 |
3 |
A1 |
1632 |
1555 |
67.55 |
4.37 |
0.69 |
0.82 |
4 |
A1 |
1378 |
1313 |
47.97 |
9.95 |
0.08 |
0.15 |
5 |
A1 |
1172 |
1116 |
0.01 |
15.40 |
0.50 |
0.67 |
6 |
A2 |
882 |
840 |
0.00 |
1.53 |
0.75 |
0.86 |
7 |
B1 |
1026 |
977 |
25.62 |
0.64 |
0.75 |
0.86 |
8 |
B1 |
589 |
561 |
184.75 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3753 |
3575 |
34.69 |
59.95 |
0.75 |
0.86 |
10 |
B2 |
2706 |
2578 |
178.34 |
38.90 |
0.75 |
0.86 |
11 |
B2 |
1140 |
1086 |
35.45 |
1.55 |
0.75 |
0.86 |
12 |
B2 |
743 |
707 |
0.18 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10640.8 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 10135.4 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.