Vibrational Frequencies calculated at QCISD/6-311G*
| 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' |
3854 |
3690 |
9.13 |
|
|
|
| 2 |
A' |
3139 |
3005 |
34.23 |
|
|
|
| 3 |
A' |
3004 |
2876 |
57.50 |
|
|
|
| 4 |
A' |
1544 |
1478 |
3.93 |
|
|
|
| 5 |
A' |
1520 |
1455 |
4.95 |
|
|
|
| 6 |
A' |
1426 |
1366 |
34.05 |
|
|
|
| 7 |
A' |
1107 |
1060 |
9.37 |
|
|
|
| 8 |
A' |
1094 |
1048 |
106.20 |
|
|
|
| 9 |
A" |
3057 |
2926 |
77.10 |
|
|
|
| 10 |
A" |
1528 |
1463 |
2.95 |
|
|
|
| 11 |
A" |
1193 |
1143 |
1.01 |
|
|
|
| 12 |
A" |
361 |
346 |
145.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11413.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 10927.4 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.