Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3164 |
3022 |
0.00 |
295.77 |
0.03 |
0.05 |
2 |
A1' |
1533 |
1464 |
0.00 |
1.61 |
0.50 |
0.67 |
3 |
A1' |
1221 |
1167 |
0.00 |
39.54 |
0.06 |
0.12 |
4 |
A1" |
1160 |
1108 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
A2' |
1104 |
1055 |
0.00 |
0.00 |
0.75 |
0.86 |
6 |
A2" |
3256 |
3110 |
25.82 |
0.00 |
0.75 |
0.86 |
7 |
A2" |
869 |
830 |
0.65 |
0.00 |
0.75 |
0.86 |
8 |
E' |
3154 |
3013 |
22.07 |
22.89 |
0.75 |
0.86 |
8 |
E' |
3154 |
3013 |
22.07 |
22.88 |
0.75 |
0.86 |
9 |
E' |
1481 |
1414 |
1.79 |
5.86 |
0.75 |
0.86 |
9 |
E' |
1481 |
1414 |
1.79 |
5.85 |
0.75 |
0.86 |
10 |
E' |
1067 |
1019 |
8.67 |
0.83 |
0.75 |
0.86 |
10 |
E' |
1067 |
1019 |
8.68 |
0.82 |
0.75 |
0.86 |
11 |
E' |
900 |
860 |
22.21 |
9.92 |
0.75 |
0.86 |
11 |
E' |
900 |
860 |
22.18 |
9.95 |
0.75 |
0.86 |
12 |
E" |
3236 |
3091 |
0.00 |
92.77 |
0.75 |
0.86 |
12 |
E" |
3236 |
3091 |
0.00 |
92.77 |
0.75 |
0.86 |
13 |
E" |
1218 |
1164 |
0.00 |
2.77 |
0.75 |
0.86 |
13 |
E" |
1218 |
1164 |
0.00 |
2.76 |
0.75 |
0.86 |
14 |
E" |
754 |
720 |
0.00 |
0.77 |
0.75 |
0.86 |
14 |
E" |
754 |
720 |
0.00 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17962.9 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 17158.1 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 wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.143 |
|
|
|
2 |
C |
-0.143 |
|
|
|
3 |
C |
-0.143 |
|
|
|
4 |
H |
0.072 |
|
|
|
5 |
H |
0.072 |
|
|
|
6 |
H |
0.072 |
|
|
|
7 |
H |
0.072 |
|
|
|
8 |
H |
0.072 |
|
|
|
9 |
H |
0.072 |
|
|
|
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 |
-20.626 |
0.000 |
0.000 |
y |
0.000 |
-20.626 |
0.000 |
z |
0.000 |
0.000 |
-18.321 |
|
Traceless |
| x | y | z |
x |
-1.152 |
0.000 |
0.000 |
y |
0.000 |
-1.152 |
0.000 |
z |
0.000 |
0.000 |
2.305 |
|
Polar |
3z2-r2 | 4.610 |
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 |
5.352 |
0.000 |
0.000 |
y |
0.000 |
5.353 |
0.000 |
z |
0.000 |
0.000 |
4.816 |
<r2> (average value of r
2) Å
2
<r2> |
43.493 |
(<r2>)1/2 |
6.595 |