Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
3885 |
3701 |
29.33 |
66.30 |
0.25 |
0.41 |
2 |
A' |
3204 |
3053 |
25.94 |
63.00 |
0.58 |
0.73 |
3 |
A' |
3064 |
2919 |
53.87 |
141.77 |
0.04 |
0.08 |
4 |
A' |
1539 |
1467 |
5.99 |
12.42 |
0.71 |
0.83 |
5 |
A' |
1524 |
1452 |
6.47 |
7.18 |
0.72 |
0.84 |
6 |
A' |
1387 |
1322 |
18.54 |
3.46 |
0.73 |
0.85 |
7 |
A' |
1102 |
1050 |
0.09 |
7.36 |
0.43 |
0.60 |
8 |
A' |
1073 |
1022 |
120.10 |
2.03 |
0.30 |
0.46 |
9 |
A" |
3134 |
2985 |
57.54 |
62.96 |
0.75 |
0.86 |
10 |
A" |
1516 |
1444 |
1.69 |
15.42 |
0.75 |
0.86 |
11 |
A" |
1204 |
1147 |
0.82 |
6.36 |
0.75 |
0.86 |
12 |
A" |
331 |
316 |
132.42 |
2.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11481.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 10938.3 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.