Vibrational Frequencies calculated at CID/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' |
3698 |
3417 |
26.85 |
|
|
|
| 2 |
A' |
3562 |
3291 |
0.29 |
|
|
|
| 3 |
A' |
2993 |
2765 |
136.68 |
|
|
|
| 4 |
A' |
1723 |
1592 |
25.75 |
|
|
|
| 5 |
A' |
1484 |
1371 |
16.84 |
|
|
|
| 6 |
A' |
1432 |
1323 |
19.39 |
|
|
|
| 7 |
A' |
1090 |
1007 |
17.06 |
|
|
|
| 8 |
A" |
1184 |
1094 |
11.42 |
|
|
|
| 9 |
A" |
782 |
723 |
167.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8973.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8291.3 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.