Vibrational Frequencies calculated at SVWN/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' |
3692 |
3622 |
16.43 |
84.97 |
0.29 |
0.45 |
2 |
A' |
3065 |
3007 |
23.23 |
73.90 |
0.52 |
0.69 |
3 |
A' |
2914 |
2858 |
67.95 |
130.04 |
0.06 |
0.11 |
4 |
A' |
1480 |
1452 |
5.21 |
22.75 |
0.72 |
0.83 |
5 |
A' |
1450 |
1422 |
3.58 |
13.12 |
0.68 |
0.81 |
6 |
A' |
1348 |
1322 |
25.71 |
3.58 |
0.75 |
0.85 |
7 |
A' |
1129 |
1108 |
55.19 |
4.47 |
0.51 |
0.67 |
8 |
A' |
1048 |
1028 |
77.36 |
2.27 |
0.51 |
0.68 |
9 |
A" |
2959 |
2902 |
74.25 |
77.39 |
0.75 |
0.86 |
10 |
A" |
1456 |
1429 |
3.25 |
25.54 |
0.75 |
0.86 |
11 |
A" |
1147 |
1125 |
0.00 |
8.10 |
0.75 |
0.86 |
12 |
A" |
357 |
351 |
138.96 |
4.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11021.8 cm
-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 10812.3 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 SVWN/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.331 |
|
|
|
2 |
O |
-0.573 |
|
|
|
3 |
H |
0.191 |
|
|
|
4 |
H |
0.154 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.405 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.462 |
0.766 |
0.000 |
1.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.568 |
-2.188 |
0.000 |
y |
-2.188 |
-13.035 |
0.000 |
z |
0.000 |
0.000 |
-13.682 |
|
Traceless |
| x | y | z |
x |
1.790 |
-2.188 |
0.000 |
y |
-2.188 |
-0.409 |
0.000 |
z |
0.000 |
0.000 |
-1.381 |
|
Polar |
3z2-r2 | -2.762 |
x2-y2 | 1.466 |
xy | -2.188 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.468 |
-0.150 |
0.000 |
y |
-0.150 |
2.593 |
0.000 |
z |
0.000 |
0.000 |
2.170 |
<r2> (average value of r
2) Å
2
<r2> |
23.436 |
(<r2>)1/2 |
4.841 |