Vibrational Frequencies calculated at wB97X-D/SDD
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 |
3180 |
3180 |
0.00 |
|
|
|
2 |
A1 |
1979 |
1979 |
0.00 |
|
|
|
3 |
A1 |
1472 |
1472 |
0.00 |
|
|
|
4 |
A1 |
748 |
748 |
0.00 |
|
|
|
5 |
B1 |
706 |
706 |
0.00 |
|
|
|
6 |
B2 |
3179 |
3179 |
2.17 |
|
|
|
7 |
B2 |
2300 |
2300 |
228.78 |
|
|
|
8 |
B2 |
1535 |
1535 |
37.55 |
|
|
|
9 |
B2 |
1343 |
1343 |
6.61 |
|
|
|
10 |
E |
3282 |
3282 |
3.52 |
|
|
|
10 |
E |
3282 |
3282 |
3.52 |
|
|
|
11 |
E |
1041 |
1041 |
2.59 |
|
|
|
11 |
E |
1041 |
1041 |
2.59 |
|
|
|
12 |
E |
938 |
938 |
98.79 |
|
|
|
12 |
E |
938 |
938 |
98.79 |
|
|
|
13 |
E |
549 |
549 |
0.97 |
|
|
|
13 |
E |
549 |
549 |
0.97 |
|
|
|
14 |
E |
338 |
338 |
0.23 |
|
|
|
14 |
E |
338 |
338 |
0.23 |
|
|
|
15 |
E |
151 |
151 |
7.36 |
|
|
|
15 |
E |
151 |
151 |
7.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14519.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14519.9 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 wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.048 |
|
|
|
2 |
C |
0.124 |
|
|
|
3 |
C |
0.124 |
|
|
|
4 |
C |
-0.575 |
|
|
|
5 |
C |
-0.575 |
|
|
|
6 |
H |
0.237 |
|
|
|
7 |
H |
0.237 |
|
|
|
8 |
H |
0.237 |
|
|
|
9 |
H |
0.237 |
|
|
|
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 |
-30.306 |
0.000 |
0.000 |
y |
0.000 |
-30.306 |
0.000 |
z |
0.000 |
0.000 |
-19.392 |
|
Traceless |
| x | y | z |
x |
-5.457 |
0.000 |
0.000 |
y |
0.000 |
-5.457 |
0.000 |
z |
0.000 |
0.000 |
10.914 |
|
Polar |
3z2-r2 | 21.828 |
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 |
3.634 |
0.000 |
0.000 |
y |
0.000 |
3.634 |
0.000 |
z |
0.000 |
0.000 |
22.617 |
<r2> (average value of r
2) Å
2
<r2> |
162.178 |
(<r2>)1/2 |
12.735 |