Vibrational Frequencies calculated at QCISD/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 |
A1 |
2680 |
2560 |
35.72 |
|
|
|
2 |
A1 |
2191 |
2093 |
106.42 |
|
|
|
3 |
A1 |
1405 |
1342 |
61.60 |
|
|
|
4 |
A1 |
1017 |
971 |
1.77 |
|
|
|
5 |
A2 |
869 |
830 |
0.00 |
|
|
|
6 |
B1 |
2803 |
2678 |
84.29 |
|
|
|
7 |
B1 |
1086 |
1037 |
1.99 |
|
|
|
8 |
B2 |
2058 |
1966 |
0.18 |
|
|
|
9 |
B2 |
753 |
719 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7429.7 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7097.6 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.