Vibrational Frequencies calculated at BLYP/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 |
A1 |
3061 |
3038 |
0.00 |
|
|
|
2 |
A1 |
1910 |
1896 |
0.00 |
|
|
|
3 |
A1 |
1450 |
1439 |
0.00 |
|
|
|
4 |
A1 |
735 |
729 |
0.00 |
|
|
|
5 |
B1 |
685 |
680 |
0.00 |
|
|
|
6 |
B2 |
3060 |
3037 |
9.79 |
|
|
|
7 |
B2 |
2189 |
2173 |
102.72 |
|
|
|
8 |
B2 |
1496 |
1484 |
10.75 |
|
|
|
9 |
B2 |
1318 |
1308 |
9.52 |
|
|
|
10 |
E |
3130 |
3107 |
7.69 |
|
|
|
10 |
E |
3130 |
3107 |
7.69 |
|
|
|
11 |
E |
1019 |
1011 |
0.90 |
|
|
|
11 |
E |
1019 |
1011 |
0.90 |
|
|
|
12 |
E |
849 |
843 |
68.07 |
|
|
|
12 |
E |
849 |
843 |
68.07 |
|
|
|
13 |
E |
576 |
572 |
0.01 |
|
|
|
13 |
E |
576 |
572 |
0.01 |
|
|
|
14 |
E |
335 |
333 |
0.14 |
|
|
|
14 |
E |
335 |
333 |
0.14 |
|
|
|
15 |
E |
148 |
147 |
2.59 |
|
|
|
15 |
E |
148 |
147 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14009.6 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13903.1 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.186 |
|
|
|
2 |
C |
-0.037 |
|
|
|
3 |
C |
-0.037 |
|
|
|
4 |
C |
-0.349 |
|
|
|
5 |
C |
-0.349 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.147 |
|
|
|
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 |
-29.637 |
0.000 |
0.000 |
y |
0.000 |
-29.637 |
0.000 |
z |
0.000 |
0.000 |
-21.398 |
|
Traceless |
| x | y | z |
x |
-4.120 |
0.000 |
0.000 |
y |
0.000 |
-4.120 |
0.000 |
z |
0.000 |
0.000 |
8.239 |
|
Polar |
3z2-r2 | 16.479 |
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 |
3.146 |
0.000 |
0.000 |
y |
0.000 |
3.146 |
0.000 |
z |
0.000 |
0.000 |
22.373 |
<r2> (average value of r
2) Å
2
<r2> |
163.322 |
(<r2>)1/2 |
12.780 |