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 |
A' |
3313 |
3313 |
0.34 |
34.21 |
0.59 |
0.74 |
2 |
A' |
3249 |
3249 |
3.95 |
131.73 |
0.18 |
0.30 |
3 |
A' |
3216 |
3216 |
2.16 |
44.15 |
0.10 |
0.19 |
4 |
A' |
1716 |
1716 |
107.18 |
30.73 |
0.02 |
0.03 |
5 |
A' |
1423 |
1423 |
6.19 |
4.43 |
0.28 |
0.43 |
6 |
A' |
1338 |
1338 |
2.19 |
14.01 |
0.35 |
0.52 |
7 |
A' |
1181 |
1181 |
98.24 |
2.32 |
0.16 |
0.27 |
8 |
A' |
944 |
944 |
36.35 |
4.14 |
0.28 |
0.44 |
9 |
A' |
480 |
480 |
4.06 |
1.21 |
0.53 |
0.69 |
10 |
A" |
983 |
983 |
31.54 |
0.78 |
0.75 |
0.86 |
11 |
A" |
884 |
884 |
48.12 |
2.83 |
0.75 |
0.86 |
12 |
A" |
743 |
743 |
3.51 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9735.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9735.1 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.