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 |
Ag |
3629 |
3458 |
0.00 |
|
|
|
2 |
Ag |
3485 |
3321 |
0.00 |
|
|
|
3 |
Ag |
1677 |
1598 |
0.00 |
|
|
|
4 |
Ag |
1079 |
1028 |
0.00 |
|
|
|
5 |
Ag |
431 |
411 |
0.00 |
|
|
|
6 |
Ag |
136 |
129 |
0.00 |
|
|
|
7 |
Au |
3646 |
3474 |
16.20 |
|
|
|
8 |
Au |
1684 |
1605 |
20.15 |
|
|
|
9 |
Au |
212 |
202 |
76.08 |
|
|
|
10 |
Au |
78 |
74 |
21.54 |
|
|
|
11 |
Bg |
3646 |
3474 |
0.00 |
|
|
|
12 |
Bg |
1674 |
1595 |
0.00 |
|
|
|
13 |
Bg |
98 |
93 |
0.00 |
|
|
|
14 |
Bu |
3629 |
3458 |
52.95 |
|
|
|
15 |
Bu |
3490 |
3326 |
24.05 |
|
|
|
16 |
Bu |
1657 |
1579 |
18.18 |
|
|
|
17 |
Bu |
1050 |
1000 |
304.67 |
|
|
|
18 |
Bu |
50i |
48i |
201.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15625.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 14889.2 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.