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' |
3300 |
3166 |
2.88 |
|
|
|
| 2 |
A' |
3176 |
3047 |
2.16 |
|
|
|
| 3 |
A' |
2995 |
2873 |
97.56 |
|
|
|
| 4 |
A' |
1595 |
1531 |
33.97 |
|
|
|
| 5 |
A' |
1477 |
1417 |
12.76 |
|
|
|
| 6 |
A' |
1406 |
1349 |
5.13 |
|
|
|
| 7 |
A' |
1156 |
1109 |
26.23 |
|
|
|
| 8 |
A' |
972 |
932 |
3.14 |
|
|
|
| 9 |
A' |
499 |
478 |
12.64 |
|
|
|
| 10 |
A" |
976 |
937 |
0.37 |
|
|
|
| 11 |
A" |
706 |
677 |
34.78 |
|
|
|
| 12 |
A" |
437 |
420 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9346.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8967.4 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.