Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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 |
3623 |
3453 |
33.61 |
129.61 |
0.06 |
0.11 |
2 |
A1 |
2624 |
2501 |
99.29 |
142.08 |
0.07 |
0.13 |
3 |
A1 |
1648 |
1571 |
76.47 |
3.39 |
0.39 |
0.56 |
4 |
A1 |
1368 |
1303 |
70.38 |
17.77 |
0.03 |
0.06 |
5 |
A1 |
1167 |
1112 |
1.46 |
15.18 |
0.21 |
0.35 |
6 |
A2 |
864 |
823 |
0.00 |
0.71 |
0.75 |
0.86 |
7 |
B1 |
1029 |
981 |
25.54 |
0.22 |
0.75 |
0.86 |
8 |
B1 |
608 |
580 |
176.63 |
0.42 |
0.75 |
0.86 |
9 |
B2 |
3732 |
3556 |
37.41 |
41.89 |
0.75 |
0.86 |
10 |
B2 |
2710 |
2582 |
162.99 |
40.38 |
0.75 |
0.86 |
11 |
B2 |
1140 |
1086 |
34.72 |
0.35 |
0.75 |
0.86 |
12 |
B2 |
739 |
704 |
0.37 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10626.2 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10125.7 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.