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' |
3119 |
3068 |
2.80 |
52.80 |
0.73 |
0.84 |
2 |
A' |
2982 |
2933 |
0.31 |
132.09 |
0.01 |
0.02 |
3 |
A' |
2786 |
2741 |
133.61 |
138.08 |
0.33 |
0.49 |
4 |
A' |
1833 |
1804 |
149.88 |
7.76 |
0.51 |
0.67 |
5 |
A' |
1398 |
1375 |
18.40 |
26.65 |
0.65 |
0.79 |
6 |
A' |
1378 |
1355 |
14.41 |
7.38 |
0.73 |
0.84 |
7 |
A' |
1311 |
1290 |
44.74 |
8.91 |
0.73 |
0.84 |
8 |
A' |
1101 |
1083 |
21.58 |
2.71 |
0.37 |
0.54 |
9 |
A' |
882 |
868 |
5.39 |
5.49 |
0.52 |
0.68 |
10 |
A' |
489 |
481 |
11.79 |
0.97 |
0.50 |
0.66 |
11 |
A" |
3058 |
3008 |
0.78 |
71.95 |
0.75 |
0.86 |
12 |
A" |
1408 |
1385 |
13.81 |
15.04 |
0.75 |
0.86 |
13 |
A" |
1090 |
1072 |
2.01 |
1.89 |
0.75 |
0.86 |
14 |
A" |
735 |
723 |
2.29 |
8.04 |
0.75 |
0.86 |
15 |
A" |
160 |
157 |
0.00 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11864.8 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 11671.4 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.223 |
|
|
|
2 |
C |
-0.495 |
|
|
|
3 |
O |
-0.335 |
|
|
|
4 |
H |
0.084 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.173 |
|
|
|
7 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.616 |
-0.389 |
0.000 |
2.645 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.229 |
-0.613 |
0.000 |
y |
-0.613 |
-17.772 |
0.000 |
z |
0.000 |
0.000 |
-17.642 |
|
Traceless |
| x | y | z |
x |
-2.523 |
-0.613 |
0.000 |
y |
-0.613 |
1.164 |
0.000 |
z |
0.000 |
0.000 |
1.359 |
|
Polar |
3z2-r2 | 2.718 |
x2-y2 | -2.458 |
xy | -0.613 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.556 |
0.123 |
0.000 |
y |
0.123 |
3.867 |
0.000 |
z |
0.000 |
0.000 |
2.666 |
<r2> (average value of r
2) Å
2
<r2> |
46.480 |
(<r2>)1/2 |
6.818 |