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' |
3097 |
2984 |
359.90 |
|
|
|
| 2 |
A' |
1830 |
1763 |
1555.94 |
|
|
|
| 3 |
A' |
1335 |
1286 |
84.88 |
|
|
|
| 4 |
A' |
1063 |
1025 |
0.06 |
|
|
|
| 5 |
A' |
570 |
549 |
31.76 |
|
|
|
| 6 |
A" |
1117 |
1077 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4505.3 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4341.3 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.