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 |
3641 |
3460 |
38.02 |
107.43 |
0.11 |
0.20 |
2 |
A1 |
2629 |
2498 |
98.88 |
120.52 |
0.11 |
0.20 |
3 |
A1 |
1634 |
1553 |
67.80 |
4.35 |
0.69 |
0.81 |
4 |
A1 |
1380 |
1312 |
47.47 |
9.96 |
0.08 |
0.15 |
5 |
A1 |
1173 |
1115 |
0.01 |
15.32 |
0.50 |
0.67 |
6 |
A2 |
883 |
839 |
0.00 |
1.54 |
0.75 |
0.86 |
7 |
B1 |
1027 |
976 |
25.59 |
0.64 |
0.75 |
0.86 |
8 |
B1 |
592 |
562 |
184.79 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3758 |
3571 |
34.95 |
59.68 |
0.75 |
0.86 |
10 |
B2 |
2711 |
2577 |
177.46 |
38.78 |
0.75 |
0.86 |
11 |
B2 |
1140 |
1084 |
35.41 |
1.54 |
0.75 |
0.86 |
12 |
B2 |
743 |
706 |
0.17 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10655.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10126.8 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.