Vibrational Frequencies calculated at MP2=FULL/6-311G*
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' |
3652 |
3459 |
25.53 |
101.33 |
0.14 |
0.24 |
2 |
A' |
2280 |
2159 |
81.29 |
201.62 |
0.06 |
0.10 |
3 |
A' |
2228 |
2110 |
216.75 |
128.15 |
0.36 |
0.53 |
4 |
A' |
1680 |
1591 |
59.71 |
2.92 |
0.64 |
0.78 |
5 |
A' |
1044 |
989 |
303.32 |
22.38 |
0.75 |
0.86 |
6 |
A' |
955 |
905 |
128.84 |
25.34 |
0.74 |
0.85 |
7 |
A' |
872 |
826 |
33.89 |
10.87 |
0.39 |
0.56 |
8 |
A' |
733 |
694 |
59.19 |
22.97 |
0.62 |
0.77 |
9 |
A' |
362 |
343 |
276.06 |
1.33 |
0.04 |
0.07 |
10 |
A" |
3755 |
3556 |
26.71 |
58.78 |
0.75 |
0.86 |
11 |
A" |
2280 |
2160 |
172.44 |
82.84 |
0.75 |
0.86 |
12 |
A" |
1027 |
973 |
87.28 |
29.73 |
0.75 |
0.86 |
13 |
A" |
961 |
910 |
92.23 |
5.02 |
0.75 |
0.86 |
14 |
A" |
656 |
621 |
29.23 |
4.67 |
0.75 |
0.86 |
15 |
A" |
142 |
134 |
7.78 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11313.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10715.2 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.