Vibrational Frequencies calculated at QCISD/6-311+G(3df,2p)
| 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 |
3381 |
0.58 |
|
|
|
| 2 |
A' |
3097 |
2954 |
31.04 |
|
|
|
| 3 |
A' |
3018 |
2878 |
70.79 |
|
|
|
| 4 |
A' |
1682 |
1604 |
22.91 |
|
|
|
| 5 |
A' |
1526 |
1455 |
5.65 |
|
|
|
| 6 |
A' |
1483 |
1414 |
2.08 |
|
|
|
| 7 |
A' |
1192 |
1137 |
7.55 |
|
|
|
| 8 |
A' |
1084 |
1034 |
12.05 |
|
|
|
| 9 |
A' |
859 |
819 |
136.95 |
|
|
|
| 10 |
A" |
3626 |
3458 |
1.90 |
|
|
|
| 11 |
A" |
3133 |
2988 |
27.83 |
|
|
|
| 12 |
A" |
1544 |
1472 |
4.13 |
|
|
|
| 13 |
A" |
1366 |
1303 |
0.04 |
|
|
|
| 14 |
A" |
985 |
939 |
0.01 |
|
|
|
| 15 |
A" |
298 |
285 |
32.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14218.2 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13559.9 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.