Vibrational Frequencies calculated at MP2/Def2TZVPP
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' |
3548 |
3376 |
0.16 |
104.35 |
0.08 |
0.15 |
2 |
A' |
3135 |
2983 |
29.48 |
82.60 |
0.38 |
0.55 |
3 |
A' |
3046 |
2898 |
67.08 |
147.63 |
0.07 |
0.13 |
4 |
A' |
1666 |
1585 |
20.53 |
5.13 |
0.71 |
0.83 |
5 |
A' |
1520 |
1446 |
6.20 |
10.88 |
0.66 |
0.80 |
6 |
A' |
1471 |
1399 |
1.79 |
1.81 |
0.57 |
0.73 |
7 |
A' |
1189 |
1132 |
6.78 |
1.56 |
0.52 |
0.69 |
8 |
A' |
1083 |
1030 |
9.81 |
9.85 |
0.22 |
0.36 |
9 |
A' |
858 |
816 |
148.32 |
1.44 |
0.61 |
0.76 |
10 |
A" |
3641 |
3464 |
3.21 |
48.49 |
0.75 |
0.86 |
11 |
A" |
3175 |
3021 |
23.28 |
57.77 |
0.75 |
0.86 |
12 |
A" |
1540 |
1466 |
3.69 |
10.21 |
0.75 |
0.86 |
13 |
A" |
1358 |
1292 |
0.08 |
1.29 |
0.75 |
0.86 |
14 |
A" |
984 |
936 |
0.00 |
0.00 |
0.75 |
0.86 |
15 |
A" |
307 |
292 |
35.08 |
0.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14258.9 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13567.4 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.