Vibrational Frequencies calculated at HF/6-31G
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' |
3268 |
2951 |
34.81 |
|
|
|
2 |
A' |
3200 |
2890 |
6.38 |
|
|
|
3 |
A' |
3192 |
2882 |
36.56 |
|
|
|
4 |
A' |
1655 |
1494 |
8.27 |
|
|
|
5 |
A' |
1623 |
1465 |
4.98 |
|
|
|
6 |
A' |
1584 |
1430 |
9.78 |
|
|
|
7 |
A' |
1525 |
1377 |
7.57 |
|
|
|
8 |
A' |
1220 |
1101 |
8.52 |
|
|
|
9 |
A' |
1125 |
1016 |
26.25 |
|
|
|
10 |
A' |
938 |
847 |
6.21 |
|
|
|
11 |
A' |
451 |
408 |
8.42 |
|
|
|
12 |
A" |
3284 |
2965 |
40.40 |
|
|
|
13 |
A" |
3231 |
2918 |
5.84 |
|
|
|
14 |
A" |
1643 |
1484 |
3.99 |
|
|
|
15 |
A" |
1398 |
1262 |
0.83 |
|
|
|
16 |
A" |
1005 |
907 |
0.03 |
|
|
|
17 |
A" |
533 |
482 |
16.92 |
|
|
|
18 |
A" |
239 |
216 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15557.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 14046.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.461 |
|
|
|
2 |
C |
-0.046 |
|
|
|
3 |
O |
-0.369 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.172 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
H |
0.189 |
|
|
|
Electric dipole moments
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