Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3262 |
3090 |
5.82 |
76.73 |
0.60 |
0.75 |
| 2 |
A' |
3130 |
2964 |
14.16 |
87.37 |
0.15 |
0.27 |
| 3 |
A' |
2186 |
2070 |
6.69 |
108.93 |
0.28 |
0.44 |
| 4 |
A' |
1679 |
1590 |
10.70 |
18.32 |
0.19 |
0.32 |
| 5 |
A' |
1518 |
1437 |
12.36 |
25.16 |
0.42 |
0.59 |
| 6 |
A' |
1247 |
1181 |
7.39 |
3.08 |
0.75 |
0.85 |
| 7 |
A' |
947 |
897 |
6.57 |
0.99 |
0.02 |
0.04 |
| 8 |
A' |
621 |
588 |
2.46 |
1.44 |
0.31 |
0.48 |
| 9 |
A' |
248 |
235 |
5.79 |
7.20 |
0.56 |
0.72 |
| 10 |
A" |
1087 |
1030 |
24.08 |
0.14 |
0.75 |
0.86 |
| 11 |
A" |
782 |
741 |
0.80 |
5.05 |
0.75 |
0.86 |
| 12 |
A" |
366 |
347 |
8.15 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8536.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8085.0 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.