Vibrational Frequencies calculated at PM3
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' |
3928 |
3826 |
11.17 |
92.49 |
0.32 |
0.48 |
2 |
A' |
1959 |
1908 |
7.48 |
181.54 |
0.06 |
0.12 |
3 |
A' |
1937 |
1886 |
3.83 |
137.50 |
0.58 |
0.74 |
4 |
A' |
1031 |
1004 |
28.07 |
24.61 |
0.74 |
0.85 |
5 |
A' |
929 |
904 |
87.38 |
2.33 |
0.73 |
0.85 |
6 |
A' |
884 |
861 |
54.80 |
70.16 |
0.74 |
0.85 |
7 |
A' |
865 |
843 |
28.61 |
31.23 |
0.74 |
0.85 |
8 |
A' |
605 |
589 |
37.45 |
3.89 |
0.61 |
0.76 |
9 |
A" |
1927 |
1877 |
6.32 |
134.51 |
0.75 |
0.86 |
10 |
A" |
872 |
849 |
9.53 |
83.99 |
0.75 |
0.86 |
11 |
A" |
620 |
604 |
50.00 |
7.20 |
0.75 |
0.86 |
12 |
A" |
173 |
168 |
117.94 |
7.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7864.2 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 7659.7 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.