Jump to
S1C2
Energy calculated at wB97X-D/6-311G**
| hartrees |
Energy at 0K | -499.443653 |
Energy at 298.15K | |
HF Energy | -499.443653 |
Nuclear repulsion energy | 45.286419 |
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/6-311G**
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' |
3185 |
3046 |
7.25 |
102.36 |
0.14 |
0.25 |
2 |
A' |
1420 |
1358 |
9.65 |
1.70 |
0.73 |
0.85 |
3 |
A' |
847 |
810 |
41.08 |
6.69 |
0.33 |
0.49 |
4 |
A' |
141 |
135 |
94.34 |
0.04 |
0.75 |
0.86 |
5 |
A" |
3343 |
3197 |
0.03 |
48.66 |
0.75 |
0.86 |
6 |
A" |
1009 |
965 |
0.98 |
3.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4972.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4756.0 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/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
1.120 |
0.000 |
Cl2 |
-0.000 |
-0.586 |
0.000 |
H3 |
0.000 |
1.619 |
0.956 |
H4 |
0.000 |
1.619 |
-0.956 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7064 | 1.0780 | 1.0780 |
Cl2 | 1.7064 | | 2.4030 | 2.4030 | H3 | 1.0780 | 2.4030 | | 1.9119 | H4 | 1.0780 | 2.4030 | 1.9119 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.529 |
|
Br2 |
C1 |
H4 |
117.529 |
H3 |
C1 |
H4 |
124.943 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.345 |
|
|
|
2 |
Cl |
-0.021 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
1.232 |
0.000 |
1.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.651 |
0.002 |
0.000 |
y |
0.002 |
-17.412 |
0.000 |
z |
0.000 |
0.000 |
-18.541 |
|
Traceless |
| x | y | z |
x |
-2.675 |
0.002 |
0.000 |
y |
0.002 |
2.184 |
0.000 |
z |
0.000 |
0.000 |
0.490 |
|
Polar |
3z2-r2 | 0.980 |
x2-y2 | -3.239 |
xy | 0.002 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.713 |
0.000 |
0.000 |
y |
0.000 |
4.561 |
0.000 |
z |
0.000 |
0.000 |
2.290 |
<r2> (average value of r
2) Å
2
<r2> |
32.222 |
(<r2>)1/2 |
5.676 |
Jump to
S1C1
Energy calculated at wB97X-D/6-311G**
| hartrees |
Energy at 0K | -499.443653 |
Energy at 298.15K | |
HF Energy | -499.443653 |
Nuclear repulsion energy | 45.284075 |
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/6-311G**
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 |
3184 |
3046 |
7.25 |
102.40 |
0.14 |
0.25 |
2 |
A1 |
1420 |
1358 |
9.66 |
|
|
|
3 |
A1 |
846 |
810 |
41.08 |
|
|
|
4 |
B1 |
143 |
137 |
94.33 |
|
|
|
5 |
B2 |
3342 |
3197 |
0.03 |
|
|
|
6 |
B2 |
1009 |
966 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4972.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4756.4 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/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.121 |
Cl2 |
0.000 |
0.000 |
0.586 |
H3 |
0.000 |
0.956 |
-1.619 |
H4 |
0.000 |
-0.956 |
-1.619 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7065 | 1.0781 | 1.0781 |
Cl2 | 1.7065 | | 2.4031 | 2.4031 | H3 | 1.0781 | 2.4031 | | 1.9119 | H4 | 1.0781 | 2.4031 | 1.9119 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.532 |
|
Br2 |
C1 |
H4 |
117.532 |
H3 |
C1 |
H4 |
124.935 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.345 |
|
|
|
2 |
Cl |
-0.021 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
H |
0.183 |
|
|
|
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 |
-1.232 |
1.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.651 |
0.000 |
0.000 |
y |
0.000 |
-18.542 |
0.000 |
z |
0.000 |
0.000 |
-17.411 |
|
Traceless |
| x | y | z |
x |
-2.675 |
0.000 |
0.000 |
y |
0.000 |
0.490 |
0.000 |
z |
0.000 |
0.000 |
2.185 |
|
Polar |
3z2-r2 | 4.371 |
x2-y2 | -2.110 |
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 |
1.713 |
0.000 |
0.000 |
y |
0.000 |
2.290 |
0.000 |
z |
0.000 |
0.000 |
4.562 |
<r2> (average value of r
2) Å
2
<r2> |
32.224 |
(<r2>)1/2 |
5.677 |