Vibrational Frequencies calculated at MP2=FULL/aug-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' |
3519 |
3411 |
0.85 |
124.65 |
0.06 |
0.12 |
2 |
A' |
3134 |
3038 |
29.80 |
85.48 |
0.42 |
0.59 |
3 |
A' |
3042 |
2948 |
72.02 |
161.32 |
0.05 |
0.10 |
4 |
A' |
1649 |
1598 |
19.30 |
2.63 |
0.74 |
0.85 |
5 |
A' |
1497 |
1451 |
6.00 |
4.64 |
0.71 |
0.83 |
6 |
A' |
1447 |
1402 |
2.45 |
0.45 |
0.59 |
0.74 |
7 |
A' |
1174 |
1138 |
6.40 |
0.35 |
0.11 |
0.19 |
8 |
A' |
1077 |
1044 |
11.49 |
11.64 |
0.12 |
0.22 |
9 |
A' |
844 |
818 |
129.43 |
0.89 |
0.43 |
0.60 |
10 |
A" |
3617 |
3506 |
2.91 |
44.35 |
0.75 |
0.86 |
11 |
A" |
3174 |
3077 |
24.84 |
52.46 |
0.75 |
0.86 |
12 |
A" |
1516 |
1470 |
3.92 |
5.66 |
0.75 |
0.86 |
13 |
A" |
1343 |
1302 |
0.11 |
0.43 |
0.75 |
0.86 |
14 |
A" |
972 |
942 |
0.01 |
0.11 |
0.75 |
0.86 |
15 |
A" |
312 |
302 |
32.08 |
0.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14158.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 13722.4 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.