Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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' |
3897 |
3692 |
138.19 |
|
|
|
2 |
A' |
3212 |
3043 |
7.47 |
|
|
|
3 |
A' |
1832 |
1735 |
302.84 |
|
|
|
4 |
A' |
1385 |
1313 |
2.23 |
|
|
|
5 |
A' |
1041 |
986 |
157.22 |
|
|
|
6 |
A' |
951 |
901 |
17.64 |
|
|
|
7 |
A' |
663 |
628 |
74.76 |
|
|
|
8 |
A' |
366 |
347 |
15.58 |
|
|
|
9 |
A" |
3294 |
3121 |
0.08 |
|
|
|
10 |
A" |
805 |
763 |
40.97 |
|
|
|
11 |
A" |
631 |
598 |
81.59 |
|
|
|
12 |
A" |
332 |
315 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9204.7 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 8720.5 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.