Vibrational Frequencies calculated at HF/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' |
3403 |
3092 |
5.49 |
|
|
|
2 |
A' |
3291 |
2990 |
4.49 |
|
|
|
3 |
A' |
3193 |
2900 |
65.54 |
|
|
|
4 |
A' |
1590 |
1445 |
15.04 |
|
|
|
5 |
A' |
1537 |
1397 |
7.85 |
|
|
|
6 |
A' |
1402 |
1274 |
10.99 |
|
|
|
7 |
A' |
1201 |
1091 |
15.60 |
|
|
|
8 |
A' |
1048 |
953 |
3.38 |
|
|
|
9 |
A' |
539 |
489 |
15.52 |
|
|
|
10 |
A" |
1019 |
926 |
0.35 |
|
|
|
11 |
A" |
784 |
713 |
45.75 |
|
|
|
12 |
A" |
525 |
477 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9765.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8872.1 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.170 |
|
|
|
2 |
H |
0.080 |
|
|
|
3 |
C |
-0.201 |
|
|
|
4 |
O |
-0.313 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.688 |
0.196 |
0.000 |
2.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.378 |
-0.038 |
0.000 |
y |
-0.038 |
-16.157 |
0.000 |
z |
0.000 |
0.000 |
-18.334 |
|
Traceless |
| x | y | z |
x |
-2.132 |
-0.038 |
0.000 |
y |
-0.038 |
2.698 |
0.000 |
z |
0.000 |
0.000 |
-0.566 |
|
Polar |
3z2-r2 | -1.132 |
x2-y2 | -3.220 |
xy | -0.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.848 |
-0.201 |
0.000 |
y |
-0.201 |
3.457 |
0.000 |
z |
0.000 |
0.000 |
1.954 |
<r2> (average value of r
2) Å
2
<r2> |
41.625 |
(<r2>)1/2 |
6.452 |