Vibrational Frequencies calculated at QCISD/TZVP
| 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' |
3887 |
3713 |
20.75 |
|
|
|
| 2 |
A' |
3164 |
3023 |
31.52 |
|
|
|
| 3 |
A' |
3039 |
2903 |
55.45 |
|
|
|
| 4 |
A' |
1539 |
1470 |
7.06 |
|
|
|
| 5 |
A' |
1524 |
1456 |
6.37 |
|
|
|
| 6 |
A' |
1403 |
1340 |
22.17 |
|
|
|
| 7 |
A' |
1103 |
1054 |
0.31 |
|
|
|
| 8 |
A' |
1078 |
1030 |
114.34 |
|
|
|
| 9 |
A" |
3095 |
2957 |
65.40 |
|
|
|
| 10 |
A" |
1515 |
1447 |
1.23 |
|
|
|
| 11 |
A" |
1204 |
1150 |
1.48 |
|
|
|
| 12 |
A" |
328 |
314 |
129.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11439.7 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10928.3 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.