Jump to
S1C2
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -958.989517 |
Energy at 298.15K | |
HF Energy | -958.989517 |
Nuclear repulsion energy | 125.520453 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3308 |
3151 |
0.47 |
|
|
|
2 |
A1 |
768 |
731 |
9.74 |
|
|
|
3 |
A1 |
317 |
302 |
0.38 |
|
|
|
4 |
B1 |
352i |
335i |
59.62 |
|
|
|
5 |
B2 |
1253 |
1194 |
55.22 |
|
|
|
6 |
B2 |
942 |
897 |
164.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3117.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2969.1 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.
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.672 |
H2 |
0.000 |
0.000 |
1.751 |
Cl3 |
0.000 |
1.479 |
-0.170 |
Cl4 |
0.000 |
-1.479 |
-0.170 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0793 | 1.7015 | 1.7015 |
H2 | 1.0793 | | 2.4242 | 2.4242 | Cl3 | 1.7015 | 2.4242 | | 2.9575 | Cl4 | 1.7015 | 2.4242 | 2.9575 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.647 |
|
Cl3 |
C1 |
Cl4 |
120.706 |
Cl4 |
C1 |
H2 |
119.647 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.379 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
Cl |
0.071 |
|
|
|
4 |
Cl |
0.071 |
|
|
|
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 |
1.032 |
1.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.072 |
0.000 |
0.000 |
y |
0.000 |
-31.252 |
0.000 |
z |
0.000 |
0.000 |
-28.954 |
|
Traceless |
| x | y | z |
x |
-1.969 |
0.000 |
0.000 |
y |
0.000 |
-0.739 |
0.000 |
z |
0.000 |
0.000 |
2.707 |
|
Polar |
3z2-r2 | 5.415 |
x2-y2 | -0.820 |
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 |
3.277 |
0.000 |
0.000 |
y |
0.000 |
7.041 |
0.000 |
z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
<r2> |
100.312 |
(<r2>)1/2 |
10.016 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -958.990079 |
Energy at 298.15K | -958.990879 |
HF Energy | -958.990079 |
Nuclear repulsion energy | 125.390777 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3276 |
3119 |
1.02 |
|
|
|
2 |
A' |
772 |
735 |
14.88 |
|
|
|
3 |
A' |
475 |
452 |
30.68 |
|
|
|
4 |
A' |
310 |
295 |
0.87 |
|
|
|
5 |
A" |
1260 |
1200 |
48.13 |
|
|
|
6 |
A" |
915 |
872 |
187.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3503.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3336.7 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.
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.692 |
0.000 |
H2 |
-0.451 |
1.671 |
0.000 |
Cl3 |
0.011 |
-0.171 |
1.475 |
Cl4 |
0.011 |
-0.171 |
-1.475 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0819 | 1.7095 | 1.7095 |
H2 | 1.0819 | | 2.4048 | 2.4048 | Cl3 | 1.7095 | 2.4048 | | 2.9508 | Cl4 | 1.7095 | 2.4048 | 2.9508 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
117.181 |
|
Cl3 |
C1 |
Cl4 |
119.320 |
Cl4 |
C1 |
H2 |
117.181 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.354 |
|
|
|
2 |
H |
0.230 |
|
|
|
3 |
Cl |
0.062 |
|
|
|
4 |
Cl |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.503 |
0.956 |
0.000 |
1.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.807 |
-0.938 |
0.000 |
y |
-0.938 |
-29.360 |
0.000 |
z |
0.000 |
0.000 |
-31.392 |
|
Traceless |
| x | y | z |
x |
-1.430 |
-0.938 |
0.000 |
y |
-0.938 |
2.240 |
0.000 |
z |
0.000 |
0.000 |
-0.809 |
|
Polar |
3z2-r2 | -1.618 |
x2-y2 | -2.447 |
xy | -0.938 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.344 |
-0.090 |
0.000 |
y |
-0.090 |
4.341 |
0.000 |
z |
0.000 |
0.000 |
7.117 |
<r2> (average value of r
2) Å
2
<r2> |
100.154 |
(<r2>)1/2 |
10.008 |