Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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' |
3436 |
3297 |
3.90 |
|
|
|
| 2 |
A' |
3172 |
3044 |
37.43 |
|
|
|
| 3 |
A' |
3068 |
2944 |
39.05 |
|
|
|
| 4 |
A' |
1708 |
1639 |
16.16 |
|
|
|
| 5 |
A' |
1489 |
1428 |
3.17 |
|
|
|
| 6 |
A' |
1394 |
1337 |
39.40 |
|
|
|
| 7 |
A' |
1078 |
1034 |
31.31 |
|
|
|
| 8 |
A" |
1169 |
1121 |
43.43 |
|
|
|
| 9 |
A" |
1076 |
1032 |
12.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8794.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8437.8 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.