Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
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' |
3456 |
3298 |
1.77 |
|
|
|
2 |
A' |
3167 |
3022 |
32.82 |
|
|
|
3 |
A' |
3059 |
2919 |
45.62 |
|
|
|
4 |
A' |
1701 |
1623 |
17.56 |
|
|
|
5 |
A' |
1512 |
1443 |
6.14 |
|
|
|
6 |
A' |
1387 |
1323 |
35.56 |
|
|
|
7 |
A' |
1085 |
1036 |
37.99 |
|
|
|
8 |
A" |
1176 |
1122 |
52.62 |
|
|
|
9 |
A" |
1113 |
1062 |
11.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8828.5 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 8424.2 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.