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' |
3129 |
3015 |
15.27 |
|
|
|
| 2 |
A' |
1527 |
1471 |
1.19 |
|
|
|
| 3 |
A' |
1381 |
1330 |
45.96 |
|
|
|
| 4 |
A' |
1032 |
994 |
112.24 |
|
|
|
| 5 |
A' |
669 |
645 |
78.55 |
|
|
|
| 6 |
A' |
344 |
331 |
2.42 |
|
|
|
| 7 |
A" |
3222 |
3105 |
10.37 |
|
|
|
| 8 |
A" |
1223 |
1179 |
2.30 |
|
|
|
| 9 |
A" |
987 |
951 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6756.6 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6510.6 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.