Vibrational Frequencies calculated at ROHF/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' |
3266 |
2795 |
41.88 |
|
|
|
2 |
A' |
3206 |
2744 |
15.49 |
|
|
|
3 |
A' |
3185 |
2726 |
34.95 |
|
|
|
4 |
A' |
1636 |
1400 |
4.65 |
|
|
|
5 |
A' |
1595 |
1365 |
8.69 |
|
|
|
6 |
A' |
1565 |
1339 |
15.23 |
|
|
|
7 |
A' |
1524 |
1304 |
10.74 |
|
|
|
8 |
A' |
1204 |
1031 |
7.42 |
|
|
|
9 |
A' |
1161 |
993 |
37.17 |
|
|
|
10 |
A' |
962 |
824 |
3.19 |
|
|
|
11 |
A' |
457 |
392 |
6.76 |
|
|
|
12 |
A" |
3279 |
2807 |
48.63 |
|
|
|
13 |
A" |
3217 |
2754 |
15.04 |
|
|
|
14 |
A" |
1623 |
1389 |
2.88 |
|
|
|
15 |
A" |
1378 |
1179 |
0.37 |
|
|
|
16 |
A" |
940 |
804 |
0.16 |
|
|
|
17 |
A" |
286 |
245 |
12.86 |
|
|
|
18 |
A" |
204 |
174 |
6.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15343.3 cm
-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 13132.4 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 ROHF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.580 |
|
|
|
2 |
C |
-0.156 |
|
|
|
3 |
O |
-0.257 |
|
|
|
4 |
H |
0.189 |
|
|
|
5 |
H |
0.202 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.975 |
0.703 |
0.000 |
2.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.721 |
0.065 |
0.000 |
y |
0.065 |
-19.087 |
0.000 |
z |
0.000 |
0.000 |
-18.156 |
|
Traceless |
| x | y | z |
x |
-4.100 |
0.065 |
0.000 |
y |
0.065 |
1.352 |
0.000 |
z |
0.000 |
0.000 |
2.748 |
|
Polar |
3z2-r2 | 5.497 |
x2-y2 | -3.634 |
xy | 0.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
51.039 |
(<r2>)1/2 |
7.144 |