All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-998.640570
Energy at 298.15K	-998.645275
HF Energy	-998.640570
Nuclear repulsion energy	194.614578

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 HSEh1PBE/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	Ag	3123	2982	0.00
2	Ag	1494	1427	0.00
3	Ag	1358	1297	0.00
4	Ag	1087	1038	0.00
5	Ag	787	751	0.00
6	Ag	305	292	0.00
7	Au	3208	3063	1.94
8	Au	1161	1108	2.16
9	Au	783	747	2.85
10	Au	122	116	7.22
11	Bg	3186	3042	0.00
12	Bg	1304	1245	0.00
13	Bg	1024	978	0.00
14	Bu	3131	2990	14.52
15	Bu	1493	1425	8.84
16	Bu	1275	1217	37.25
17	Bu	746	712	102.93
18	Bu	217	207	10.63

Unscaled Zero Point Vibrational Energy (zpe) 12901.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12318.7 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.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.97832	0.05010	0.04854

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.589	0.000
C2	-0.474	-0.589	0.000
Cl3	-0.474	2.111	0.000
Cl4	0.474	-2.111	0.000
H5	1.104	0.592	0.890
H6	1.104	0.592	-0.890
H7	-1.104	-0.592	0.890
H8	-1.104	-0.592	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5120	1.7920	2.7001	1.0908	1.0908	2.1624	2.1624
C2	1.5120		2.7001	1.7920	2.1624	2.1624	1.0908	1.0908
Cl3	1.7920	2.7001		4.3264	2.3638	2.3638	2.9145	2.9145
Cl4	2.7001	1.7920	4.3264		2.9145	2.9145	2.3638	2.3638
H5	1.0908	2.1624	2.3638	2.9145		1.7805	2.5051	3.0734
H6	1.0908	2.1624	2.3638	2.9145	1.7805		3.0734	2.5051
H7	2.1624	1.0908	2.9145	2.3638	2.5051	3.0734		1.7805
H8	2.1624	1.0908	2.9145	2.3638	3.0734	2.5051	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	109.321		C1	C2	H7	111.329
C1	C2	H8	111.329		C2	C1	Cl3	109.321
C2	C1	H5	111.329		C2	C1	H6	111.329
Cl3	C1	H5	107.665		Cl3	C1	H6	107.665
Cl4	C2	H7	107.665		Cl4	C2	H8	107.665
H5	C1	H6	109.392		H7	C2	H8	109.392

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.481
2	C	-0.481
3	Cl	0.017
4	Cl	0.017
5	H	0.232
6	H	0.232
7	H	0.232
8	H	0.232

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 -37.569 2.200 0.000 y 2.200 -45.700 0.000 z 0.000 0.000 -37.838

Traceless   x y z x 4.200 2.200 0.000 y 2.200 -7.996 0.000 z 0.000 0.000 3.797

Polar 3z2-r2 7.593 x2-y2 8.131 xy 2.200 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	6.198	-1.323	0.000
y	-1.323	9.467	0.000
z	0.000	0.000	5.337

<r²> (average value of r²) Ų

<r2>	200.620
(<r2>)1/2	14.164

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-998.638174
Energy at 298.15K
HF Energy	-998.638174
Nuclear repulsion energy	201.940681

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.33608	0.07368	0.06417

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.695	0.890
C2	-0.293	-0.695	0.890
Cl3	-0.293	1.697	-0.469
Cl4	0.293	-1.697	-0.469
H5	-0.002	1.204	1.812
H6	1.382	0.666	0.829
H7	0.002	-1.204	1.812
H8	-1.382	-0.666	0.829

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5089	1.7872	2.7517	1.0933	1.0913	2.1310	2.1593
C2	1.5089		2.7517	1.7872	2.1310	2.1593	1.0933	1.0913
Cl3	1.7872	2.7517		3.4448	2.3518	2.3564	3.7022	2.9081
Cl4	2.7517	1.7872	3.4448		3.7022	2.9081	2.3518	2.3564
H5	1.0933	2.1310	2.3518	3.7022		1.7805	2.4077	2.5236
H6	1.0913	2.1593	2.3564	2.9081	1.7805		2.5236	3.0684
H7	2.1310	1.0933	3.7022	2.3518	2.4077	2.5236		1.7805
H8	2.1593	1.0913	2.9081	2.3564	2.5236	3.0684	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.924		C1	C2	H7	108.911
C1	C2	H8	111.276		C2	C1	Cl3	112.924
C2	C1	H5	108.911		C2	C1	H6	111.276
Cl3	C1	H5	106.985		Cl3	C1	H6	107.419
Cl4	C2	H7	106.985		Cl4	C2	H8	107.419
H5	C1	H6	109.185		H7	C2	H8	109.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.451
2	C	-0.451
3	Cl	0.002
4	Cl	0.002
5	H	0.217
6	H	0.232
7	H	0.217
8	H	0.232

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	2.956	2.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.737 1.299 0.000 y 1.299 -42.853 0.000 z 0.000 0.000 -35.547

Traceless   x y z x 1.463 1.299 0.000 y 1.299 -6.211 0.000 z 0.000 0.000 4.748

Polar 3z2-r2 9.496 x2-y2 5.116 xy 1.299 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	5.728	-0.523	0.000
y	-0.523	7.742	0.000
z	0.000	0.000	7.068

<r²> (average value of r²) Ų

<r2>	164.408
(<r2>)1/2	12.822