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 |
A' |
3872 |
3680 |
29.28 |
65.51 |
0.28 |
0.44 |
2 |
A' |
3196 |
3038 |
30.98 |
73.00 |
0.59 |
0.74 |
3 |
A' |
3049 |
2897 |
57.57 |
139.51 |
0.05 |
0.09 |
4 |
A' |
1522 |
1446 |
3.40 |
15.82 |
0.73 |
0.84 |
5 |
A' |
1496 |
1422 |
8.72 |
5.51 |
0.62 |
0.77 |
6 |
A' |
1402 |
1333 |
25.44 |
2.10 |
0.74 |
0.85 |
7 |
A' |
1116 |
1060 |
22.70 |
7.03 |
0.42 |
0.59 |
8 |
A' |
1082 |
1028 |
87.31 |
0.41 |
0.74 |
0.85 |
9 |
A" |
3118 |
2964 |
73.82 |
73.24 |
0.75 |
0.86 |
10 |
A" |
1505 |
1430 |
1.75 |
16.17 |
0.75 |
0.86 |
11 |
A" |
1183 |
1125 |
1.16 |
4.74 |
0.75 |
0.86 |
12 |
A" |
353 |
336 |
113.62 |
3.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11446.7 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10878.9 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.