Vibrational Frequencies calculated at QCISD/Def2TZVPP
| 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' |
3539 |
3539 |
0.21 |
|
|
|
| 2 |
A' |
3098 |
3098 |
33.93 |
|
|
|
| 3 |
A' |
3018 |
3018 |
70.37 |
|
|
|
| 4 |
A' |
1684 |
1684 |
20.14 |
|
|
|
| 5 |
A' |
1521 |
1521 |
5.61 |
|
|
|
| 6 |
A' |
1479 |
1479 |
1.92 |
|
|
|
| 7 |
A' |
1197 |
1197 |
8.59 |
|
|
|
| 8 |
A' |
1081 |
1081 |
9.90 |
|
|
|
| 9 |
A' |
874 |
874 |
141.30 |
|
|
|
| 10 |
A" |
3618 |
3618 |
0.74 |
|
|
|
| 11 |
A" |
3134 |
3134 |
29.41 |
|
|
|
| 12 |
A" |
1540 |
1540 |
3.24 |
|
|
|
| 13 |
A" |
1370 |
1370 |
0.05 |
|
|
|
| 14 |
A" |
986 |
986 |
0.03 |
|
|
|
| 15 |
A" |
304 |
304 |
34.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14221.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14221.1 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.