Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
3874 |
3755 |
82.18 |
84.46 |
0.16 |
0.27 |
2 |
A' |
2328 |
2256 |
103.76 |
114.45 |
0.20 |
0.34 |
3 |
A' |
2284 |
2213 |
86.28 |
254.41 |
0.04 |
0.08 |
4 |
A' |
1002 |
972 |
184.13 |
3.55 |
0.74 |
0.85 |
5 |
A' |
986 |
956 |
115.23 |
3.79 |
0.75 |
0.86 |
6 |
A' |
930 |
902 |
68.87 |
3.92 |
0.59 |
0.74 |
7 |
A' |
820 |
795 |
125.27 |
11.47 |
0.15 |
0.27 |
8 |
A' |
688 |
667 |
58.54 |
2.64 |
0.64 |
0.78 |
9 |
A" |
2283 |
2213 |
162.02 |
60.64 |
0.75 |
0.86 |
10 |
A" |
971 |
941 |
78.81 |
6.42 |
0.75 |
0.86 |
11 |
A" |
721 |
698 |
60.57 |
4.31 |
0.75 |
0.86 |
12 |
A" |
199 |
193 |
93.36 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8542.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8279.3 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.