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' |
3965 |
3664 |
48.95 |
|
|
|
| 2 |
A' |
3545 |
3276 |
1.13 |
|
|
|
| 3 |
A' |
1723 |
1592 |
13.33 |
|
|
|
| 4 |
A' |
1468 |
1356 |
25.89 |
|
|
|
| 5 |
A' |
1211 |
1119 |
130.62 |
|
|
|
| 6 |
A' |
1024 |
946 |
9.92 |
|
|
|
| 7 |
A" |
3626 |
3350 |
0.03 |
|
|
|
| 8 |
A" |
1388 |
1283 |
0.20 |
|
|
|
| 9 |
A" |
396 |
366 |
181.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9172.6 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8475.5 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.