Vibrational Frequencies calculated at CID/daug-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' |
3591 |
3591 |
0.68 |
|
|
|
| 2 |
A' |
3150 |
3150 |
35.84 |
|
|
|
| 3 |
A' |
3067 |
3067 |
73.92 |
|
|
|
| 4 |
A' |
1695 |
1695 |
22.02 |
|
|
|
| 5 |
A' |
1523 |
1523 |
5.59 |
|
|
|
| 6 |
A' |
1481 |
1481 |
2.46 |
|
|
|
| 7 |
A' |
1201 |
1201 |
8.79 |
|
|
|
| 8 |
A' |
1100 |
1100 |
13.82 |
|
|
|
| 9 |
A' |
872 |
872 |
130.21 |
|
|
|
| 10 |
A" |
3676 |
3676 |
1.86 |
|
|
|
| 11 |
A" |
3185 |
3185 |
31.61 |
|
|
|
| 12 |
A" |
1542 |
1542 |
3.59 |
|
|
|
| 13 |
A" |
1378 |
1378 |
0.03 |
|
|
|
| 14 |
A" |
990 |
990 |
0.03 |
|
|
|
| 15 |
A" |
307 |
307 |
32.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14379.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14379.3 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.