Vibrational Frequencies calculated at B3LYP/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' |
3496 |
3357 |
61.66 |
|
|
|
2 |
A' |
3265 |
3135 |
9.99 |
|
|
|
3 |
A' |
3179 |
3053 |
4.31 |
|
|
|
4 |
A' |
3160 |
3034 |
9.10 |
|
|
|
5 |
A' |
2224 |
2135 |
0.18 |
|
|
|
6 |
A' |
1691 |
1624 |
6.73 |
|
|
|
7 |
A' |
1463 |
1405 |
1.74 |
|
|
|
8 |
A' |
1336 |
1283 |
0.68 |
|
|
|
9 |
A' |
1122 |
1078 |
4.90 |
|
|
|
10 |
A' |
899 |
864 |
2.20 |
|
|
|
11 |
A' |
631 |
606 |
47.02 |
|
|
|
12 |
A' |
559 |
537 |
1.34 |
|
|
|
13 |
A' |
230 |
220 |
1.58 |
|
|
|
14 |
A" |
1014 |
973 |
17.17 |
|
|
|
15 |
A" |
945 |
907 |
35.91 |
|
|
|
16 |
A" |
715 |
686 |
1.58 |
|
|
|
17 |
A" |
588 |
564 |
49.72 |
|
|
|
18 |
A" |
340 |
326 |
3.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13426.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12893.7 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.198 |
|
|
|
2 |
C |
0.314 |
|
|
|
3 |
C |
-0.303 |
|
|
|
4 |
C |
-0.481 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.054 |
-0.329 |
0.000 |
0.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.991 |
-1.769 |
0.000 |
y |
-1.769 |
-18.287 |
0.000 |
z |
0.000 |
0.000 |
-25.848 |
|
Traceless |
| x | y | z |
x |
0.076 |
-1.769 |
0.000 |
y |
-1.769 |
5.632 |
0.000 |
z |
0.000 |
0.000 |
-5.709 |
|
Polar |
3z2-r2 | -11.418 |
x2-y2 | -3.704 |
xy | -1.769 |
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> |
84.129 |
(<r2>)1/2 |
9.172 |