Vibrational Frequencies calculated at MP2=FULL/daug-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 |
3448 |
3448 |
0.00 |
576.80 |
0.28 |
0.44 |
2 |
Ag |
2129 |
2129 |
0.00 |
3.87 |
0.75 |
0.86 |
3 |
Ag |
1154 |
1154 |
0.00 |
40.92 |
0.45 |
0.62 |
4 |
Ag |
928 |
928 |
0.00 |
38.08 |
0.12 |
0.22 |
5 |
Ag |
364 |
364 |
0.00 |
2.69 |
0.39 |
0.56 |
6 |
Au |
961 |
961 |
113.48 |
0.00 |
0.27 |
0.42 |
7 |
Au |
262 |
262 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
697 |
697 |
0.00 |
1.21 |
0.75 |
0.86 |
9 |
Bu |
3447 |
3447 |
34.95 |
0.00 |
0.34 |
0.50 |
10 |
Bu |
1721 |
1721 |
115.36 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1119 |
1119 |
384.09 |
0.00 |
0.35 |
0.52 |
12 |
Bu |
295 |
295 |
6.22 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8262.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8262.2 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.