Vibrational Frequencies calculated at QCISD/6-31G*
| 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' |
3136 |
2986 |
28.40 |
|
|
|
| 2 |
A' |
1555 |
1481 |
1.18 |
|
|
|
| 3 |
A' |
1436 |
1367 |
55.57 |
|
|
|
| 4 |
A' |
1128 |
1074 |
148.93 |
|
|
|
| 5 |
A' |
792 |
754 |
82.47 |
|
|
|
| 6 |
A' |
390 |
371 |
1.94 |
|
|
|
| 7 |
A" |
3211 |
3058 |
17.44 |
|
|
|
| 8 |
A" |
1283 |
1222 |
2.33 |
|
|
|
| 9 |
A" |
1051 |
1001 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6990.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6657.2 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.