Vibrational Frequencies calculated at CCD/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' |
3545 |
3386 |
0.99 |
|
|
|
| 2 |
A' |
3105 |
2966 |
41.83 |
|
|
|
| 3 |
A' |
3017 |
2882 |
74.60 |
|
|
|
| 4 |
A' |
1681 |
1605 |
22.13 |
|
|
|
| 5 |
A' |
1524 |
1456 |
6.02 |
|
|
|
| 6 |
A' |
1490 |
1423 |
2.46 |
|
|
|
| 7 |
A' |
1209 |
1155 |
12.86 |
|
|
|
| 8 |
A' |
1093 |
1044 |
8.99 |
|
|
|
| 9 |
A' |
910 |
869 |
139.94 |
|
|
|
| 10 |
A" |
3626 |
3463 |
0.06 |
|
|
|
| 11 |
A" |
3143 |
3002 |
35.14 |
|
|
|
| 12 |
A" |
1543 |
1474 |
2.35 |
|
|
|
| 13 |
A" |
1382 |
1320 |
0.11 |
|
|
|
| 14 |
A" |
993 |
948 |
0.27 |
|
|
|
| 15 |
A" |
334 |
319 |
38.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14297.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 13655.1 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.