CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-998.574657
Energy at 298.15K	-998.579258
Nuclear repulsion energy	193.007595

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	2998	0.00
2	A_g	1452	1437	0.00
3	A_g	1311	1298	0.00
4	A_g	1051	1040	0.00
5	A_g	734	726	0.00
6	A_g	291	288	0.00
7	A_u	3109	3077	7.50
8	A_u	1131	1120	4.86
9	A_u	766	758	5.25
10	A_u	121	120	6.71
11	B_g	3085	3053	0.00
12	B_g	1275	1261	0.00
13	B_g	994	983	0.00
14	B_u	3038	3007	20.68
15	B_u	1454	1439	6.96
16	B_u	1239	1227	36.75
17	B_u	695	688	108.72
18	B_u	207	204	10.83

Unscaled Zero Point Vibrational Energy (zpe) 12490.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12361.0 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.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*

A	B	C
0.96528	0.04927	0.04774

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.478	0.588	0.000
C2	-0.478	-0.588	0.000
Cl3	-0.478	2.129	0.000
Cl4	0.478	-2.129	0.000
H5	1.110	0.597	0.896
H6	1.110	0.597	-0.896
H7	-1.110	-0.597	0.896
H8	-1.110	-0.597	-0.896

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5155	1.8133	2.7169	1.0969	1.0969	2.1746	2.1746
C2	1.5155		2.7169	1.8133	2.1746	2.1746	1.0969	1.0969
Cl3	1.8133	2.7169		4.3638	2.3817	2.3817	2.9382	2.9382
Cl4	2.7169	1.8133	4.3638		2.9382	2.9382	2.3817	2.3817
H5	1.0969	2.1746	2.3817	2.9382		1.7930	2.5205	3.0931
H6	1.0969	2.1746	2.3817	2.9382	1.7930		3.0931	2.5205
H7	2.1746	1.0969	2.9382	2.3817	2.5205	3.0931		1.7930
H8	2.1746	1.0969	2.9382	2.3817	3.0931	2.5205	1.7930

picture of Ethane, 1,2-dichloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.082	C1	C2	H7	111.695
C1	C2	H8	111.695	C2	C1	Cl3	109.082
C2	C1	H5	111.695	C2	C1	H6	111.695
Cl3	C1	H5	107.272	Cl3	C1	H6	107.272
Cl4	C2	H7	107.272	Cl4	C2	H8	107.272
H5	C1	H6	109.626	H7	C2	H8	109.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	C	-0.506
3	Cl	-0.066
4	Cl	-0.066
5	H	0.286
6	H	0.286
7	H	0.286
8	H	0.286

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	-38.006	2.003	0.000
y	2.003	-46.041	0.000
z	0.000	0.000	-38.326

Traceless
	x	y	z
x	4.178	2.003	0.000
y	2.003	-7.875	0.000
z	0.000	0.000	3.697

Polar
3z²-r²	7.395
x²-y²	8.035
xy	2.003
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.685	-1.677	0.000
y	-1.677	9.879	0.000
z	0.000	0.000	4.440

<r²> (average value of r²) Å²

<r²>	203.802
(<r²>)^1/2	14.276

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-998.572386
Energy at 298.15K	-998.577124
HF Energy	-998.572386
Nuclear repulsion energy	200.367466

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3037	1.04
2	A	3015	2984	27.73
3	A	1430	1415	1.44
4	A	1318	1304	21.26
5	A	1210	1197	2.50
6	A	1032	1021	0.62
7	A	934	924	14.68
8	A	644	637	20.04
9	A	255	253	0.98
10	A	115	114	0.76
11	B	3084	3052	8.63
12	B	3006	2975	4.23
13	B	1425	1410	13.22
14	B	1294	1280	39.03
15	B	1147	1135	3.15
16	B	875	866	27.44
17	B	664	657	30.59
18	B	399	395	8.35

Unscaled Zero Point Vibrational Energy (zpe) 12457.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12327.5 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 PBEPBE/6-311G*

A	B	C
0.33017	0.07259	0.06319

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.696	0.899
C2	-0.295	-0.696	0.899
Cl3	-0.295	1.711	-0.474
Cl4	0.295	-1.711	-0.474
H5	-0.000	1.214	1.824
H6	1.390	0.670	0.834
H7	0.000	-1.214	1.824
H8	-1.390	-0.670	0.834

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5126	1.8060	2.7710	1.1000	1.0973	2.1426	2.1706
C2	1.5126		2.7710	1.8060	2.1426	2.1706	1.1000	1.0973
Cl3	1.8060	2.7710		3.4716	2.3691	2.3730	3.7307	2.9285
Cl4	2.7710	1.8060	3.4716		3.7307	2.9285	2.3691	2.3730
H5	1.1000	2.1426	2.3691	3.7307		1.7915	2.4276	2.5420
H6	1.0973	2.1706	2.3730	2.9285	1.7915		2.5420	3.0864
H7	2.1426	1.1000	3.7307	2.3691	2.4276	2.5420		1.7915
H8	2.1706	1.0973	2.9285	2.3730	2.5420	3.0864	1.7915

picture of Ethane, 1,2-dichloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.931	C1	C2	H7	109.171
C1	C2	H8	111.547	C2	C1	Cl3	112.931
C2	C1	H5	109.171	C2	C1	H6	111.547
Cl3	C1	H5	106.692	Cl3	C1	H6	107.096
Cl4	C2	H7	106.692	Cl4	C2	H8	107.096
H5	C1	H6	109.235	H7	C2	H8	109.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.503
3	Cl	-0.055
4	Cl	-0.055
5	H	0.271
6	H	0.286
7	H	0.271
8	H	0.286

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	2.888	2.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.206	1.177	0.000
y	1.177	-43.309	0.000
z	0.000	0.000	-35.933

Traceless
	x	y	z
x	1.415	1.177	0.000
y	1.177	-6.239	0.000
z	0.000	0.000	4.824

Polar
3z²-r²	9.649
x²-y²	5.103
xy	1.177
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.937	-0.621	0.000
y	-0.621	7.411	0.000
z	0.000	0.000	6.874

<r²> (average value of r²) Å²

<r²>	166.844
(<r²>)^1/2	12.917

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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