Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3427 |
3285 |
2.74 |
|
|
|
| 2 |
A' |
3159 |
3028 |
38.63 |
|
|
|
| 3 |
A' |
3051 |
2924 |
45.06 |
|
|
|
| 4 |
A' |
1703 |
1633 |
18.76 |
|
|
|
| 5 |
A' |
1485 |
1423 |
3.51 |
|
|
|
| 6 |
A' |
1380 |
1323 |
43.38 |
|
|
|
| 7 |
A' |
1073 |
1029 |
32.15 |
|
|
|
| 8 |
A" |
1173 |
1124 |
43.29 |
|
|
|
| 9 |
A" |
1085 |
1040 |
12.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8767.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8403.9 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.