Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| 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' |
3287 |
3129 |
16.90 |
|
|
|
| 2 |
A' |
3167 |
3015 |
36.66 |
|
|
|
| 3 |
A' |
3051 |
2905 |
45.96 |
|
|
|
| 4 |
A' |
1690 |
1609 |
4.97 |
|
|
|
| 5 |
A' |
1530 |
1456 |
1.05 |
|
|
|
| 6 |
A' |
1380 |
1314 |
63.71 |
|
|
|
| 7 |
A' |
1108 |
1054 |
51.45 |
|
|
|
| 8 |
A" |
1193 |
1136 |
53.52 |
|
|
|
| 9 |
A" |
1119 |
1065 |
19.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8762.1 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 8341.6 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.