Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
3022 |
2924 |
0.00 |
|
|
|
2 |
A1' |
2358 |
2282 |
0.00 |
|
|
|
3 |
A1' |
1420 |
1374 |
0.00 |
|
|
|
4 |
A1' |
724 |
700 |
0.00 |
|
|
|
5 |
A1" |
26 |
25 |
0.00 |
|
|
|
6 |
A2" |
3023 |
2924 |
67.64 |
|
|
|
7 |
A2" |
1416 |
1370 |
3.79 |
|
|
|
8 |
A2" |
1166 |
1129 |
0.05 |
|
|
|
9 |
E' |
3074 |
2974 |
20.16 |
|
|
|
9 |
E' |
3074 |
2974 |
20.17 |
|
|
|
10 |
E' |
1481 |
1433 |
14.73 |
|
|
|
10 |
E' |
1481 |
1433 |
14.73 |
|
|
|
11 |
E' |
1067 |
1032 |
0.61 |
|
|
|
11 |
E' |
1067 |
1032 |
0.61 |
|
|
|
12 |
E' |
200 |
194 |
12.38 |
|
|
|
12 |
E' |
200 |
194 |
12.38 |
|
|
|
13 |
E" |
3075 |
2975 |
0.00 |
|
|
|
13 |
E" |
3075 |
2975 |
0.00 |
|
|
|
14 |
E" |
1481 |
1433 |
0.00 |
|
|
|
14 |
E" |
1481 |
1433 |
0.00 |
|
|
|
15 |
E" |
1049 |
1014 |
0.00 |
|
|
|
15 |
E" |
1049 |
1014 |
0.00 |
|
|
|
16 |
E" |
398 |
385 |
0.00 |
|
|
|
16 |
E" |
398 |
385 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18402.8 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 17804.7 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.163 |
|
|
|
2 |
C |
0.163 |
|
|
|
3 |
C |
-0.765 |
|
|
|
4 |
C |
-0.765 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.201 |
|
|
|
10 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.920 |
0.000 |
0.000 |
y |
0.000 |
-25.920 |
0.000 |
z |
0.000 |
0.000 |
-19.565 |
|
Traceless |
| x | y | z |
x |
-3.177 |
0.000 |
0.000 |
y |
0.000 |
-3.177 |
0.000 |
z |
0.000 |
0.000 |
6.354 |
|
Polar |
3z2-r2 | 12.709 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.808 |
0.000 |
0.000 |
y |
0.000 |
5.808 |
0.000 |
z |
0.000 |
0.000 |
11.068 |
<r2> (average value of r
2) Å
2
<r2> |
112.243 |
(<r2>)1/2 |
10.594 |