Vibrational Frequencies calculated at HF/6-31+G**
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' |
3944 |
3566 |
163.51 |
|
|
|
2 |
A' |
3395 |
3069 |
9.63 |
|
|
|
3 |
A' |
3373 |
3050 |
6.57 |
|
|
|
4 |
A' |
3189 |
2883 |
100.65 |
|
|
|
5 |
A' |
1920 |
1736 |
300.51 |
|
|
|
6 |
A' |
1760 |
1592 |
523.68 |
|
|
|
7 |
A' |
1599 |
1446 |
46.23 |
|
|
|
8 |
A' |
1532 |
1385 |
33.06 |
|
|
|
9 |
A' |
1487 |
1345 |
86.32 |
|
|
|
10 |
A' |
1375 |
1244 |
223.29 |
|
|
|
11 |
A' |
1211 |
1095 |
31.78 |
|
|
|
12 |
A' |
1033 |
934 |
85.29 |
|
|
|
13 |
A' |
957 |
865 |
21.86 |
|
|
|
14 |
A' |
529 |
478 |
26.76 |
|
|
|
15 |
A' |
268 |
242 |
5.82 |
|
|
|
16 |
A" |
1166 |
1054 |
9.46 |
|
|
|
17 |
A" |
1129 |
1021 |
1.14 |
|
|
|
18 |
A" |
855 |
773 |
0.68 |
|
|
|
19 |
A" |
828 |
748 |
208.04 |
|
|
|
20 |
A" |
429 |
388 |
4.33 |
|
|
|
21 |
A" |
251 |
227 |
7.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16114.4 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 14570.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.342 |
|
|
|
2 |
C |
0.345 |
|
|
|
3 |
C |
0.234 |
|
|
|
4 |
O |
-0.596 |
|
|
|
5 |
O |
-0.572 |
|
|
|
6 |
H |
0.446 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.640 |
2.900 |
0.000 |
2.970 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.574 |
1.138 |
0.000 |
y |
1.138 |
-28.826 |
0.000 |
z |
0.000 |
0.000 |
-30.727 |
|
Traceless |
| x | y | z |
x |
0.202 |
1.138 |
0.000 |
y |
1.138 |
1.325 |
0.000 |
z |
0.000 |
0.000 |
-1.527 |
|
Polar |
3z2-r2 | -3.053 |
x2-y2 | -0.748 |
xy | 1.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.779 |
0.372 |
0.000 |
y |
0.372 |
6.288 |
0.000 |
z |
0.000 |
0.000 |
3.815 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |