Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
3656 |
3491 |
41.23 |
122.92 |
0.30 |
0.46 |
2 |
A' |
2274 |
2172 |
119.58 |
108.80 |
0.21 |
0.34 |
3 |
A' |
2209 |
2109 |
138.62 |
154.04 |
0.10 |
0.18 |
4 |
A' |
1093 |
1044 |
269.39 |
21.61 |
0.71 |
0.83 |
5 |
A' |
977 |
932 |
153.16 |
19.07 |
0.74 |
0.85 |
6 |
A' |
961 |
917 |
50.27 |
39.24 |
0.74 |
0.85 |
7 |
A' |
802 |
766 |
135.79 |
12.42 |
0.17 |
0.29 |
8 |
A' |
748 |
714 |
128.66 |
7.50 |
0.74 |
0.85 |
9 |
A" |
2194 |
2094 |
226.34 |
64.89 |
0.75 |
0.86 |
10 |
A" |
930 |
888 |
119.39 |
42.31 |
0.75 |
0.86 |
11 |
A" |
763 |
729 |
118.79 |
15.74 |
0.75 |
0.86 |
12 |
A" |
275 |
262 |
154.90 |
4.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8440.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8059.0 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.