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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-999.100594
Energy at 298.15K	-999.105168
HF Energy	-999.100594
Nuclear repulsion energy	193.081304

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3045	3002	0.00
2	A_g	1461	1441	0.00
3	A_g	1295	1277	0.00
4	A_g	1038	1024	0.00
5	A_g	711	701	0.00
6	A_g	288	284	0.00
7	A_u	3124	3080	6.59
8	A_u	1112	1096	1.43
9	A_u	766	755	2.54
10	A_u	114	112	6.65
11	B_g	3100	3056	0.00
12	B_g	1268	1250	0.00
13	B_g	984	971	0.00
14	B_u	3054	3011	18.85
15	B_u	1464	1444	5.48
16	B_u	1224	1207	30.62
17	B_u	669	660	108.55
18	B_u	208	206	9.82

Unscaled Zero Point Vibrational Energy (zpe) 12462.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12287.5 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 B97D3/cc-pVTZ

A	B	C
0.96807	0.04927	0.04773

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.479	0.586	0.000
C2	-0.479	-0.586	0.000
Cl3	-0.479	2.129	0.000
Cl4	0.479	-2.129	0.000
H5	1.104	0.597	0.892
H6	1.104	0.597	-0.892
H7	-1.104	-0.597	0.892
H8	-1.104	-0.597	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5141	1.8163	2.7151	1.0897	1.0897	2.1687	2.1687
C2	1.5141		2.7151	1.8163	2.1687	2.1687	1.0897	1.0897
Cl3	1.8163	2.7151		4.3645	2.3774	2.3774	2.9354	2.9354
Cl4	2.7151	1.8163	4.3645		2.9354	2.9354	2.3774	2.3774
H5	1.0897	2.1687	2.3774	2.9354		1.7848	2.5106	3.0804
H6	1.0897	2.1687	2.3774	2.9354	1.7848		3.0804	2.5106
H7	2.1687	1.0897	2.9354	2.3774	2.5106	3.0804		1.7848
H8	2.1687	1.0897	2.9354	2.3774	3.0804	2.5106	1.7848

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	108.888	C1	C2	H7	111.759
C1	C2	H8	111.759	C2	C1	Cl3	108.888
C2	C1	H5	111.759	C2	C1	H6	111.759
Cl3	C1	H5	107.127	Cl3	C1	H6	107.127
Cl4	C2	H7	107.127	Cl4	C2	H8	107.127
H5	C1	H6	109.959	H7	C2	H8	109.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.082
3	Cl	-0.168
4	Cl	-0.168
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

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	-37.159	2.004	0.000
y	2.004	-44.768	0.000
z	0.000	0.000	-37.403

Traceless
	x	y	z
x	3.926	2.004	0.000
y	2.004	-7.487	0.000
z	0.000	0.000	3.561

Polar
3z²-r²	7.121
x²-y²	7.609
xy	2.004
xz	0.000
yz	0.000

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

	x	y	z
x	6.488	-1.427	0.000
y	-1.427	10.403	0.000
z	0.000	0.000	5.421

<r²> (average value of r²) Å²

<r²>	203.125
(<r²>)^1/2	14.252

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-999.098269
Energy at 298.15K	-999.102987
HF Energy	-999.098269
Nuclear repulsion energy	200.502680

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3039	0.79
2	A	3026	2984	28.79
3	A	1438	1418	0.47
4	A	1305	1286	16.15
5	A	1195	1178	0.80
6	A	1020	1006	1.43
7	A	925	912	12.30
8	A	626	618	19.90
9	A	253	250	1.03
10	A	110	109	0.86
11	B	3096	3053	8.21
12	B	3017	2975	3.60
13	B	1437	1417	10.60
14	B	1282	1264	39.52
15	B	1134	1118	0.61
16	B	872	860	17.71
17	B	647	638	31.67
18	B	400	394	9.27

Unscaled Zero Point Vibrational Energy (zpe) 12432.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12258.4 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.

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVTZ

A	B	C
0.33184	0.07247	0.06320

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.694	0.897
C2	-0.299	-0.694	0.897
Cl3	-0.299	1.712	-0.472
Cl4	0.299	-1.712	-0.472
H5	0.012	1.211	1.816
H6	1.386	0.663	0.818
H7	-0.012	-1.211	1.816
H8	-1.386	-0.663	0.818

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5112	1.8074	2.7677	1.0933	1.0903	2.1382	2.1649
C2	1.5112		2.7677	1.8074	2.1382	2.1649	1.0933	1.0903
Cl3	1.8074	2.7677		3.4754	2.3623	2.3673	3.7231	2.9127
Cl4	2.7677	1.8074	3.4754		3.7231	2.9127	2.3623	2.3673
H5	1.0933	2.1382	2.3623	3.7231		1.7848	2.4231	2.5422
H6	1.0903	2.1649	2.3673	2.9127	1.7848		2.5422	3.0729
H7	2.1382	1.0933	3.7231	2.3623	2.4231	2.5422		1.7848
H8	2.1649	1.0903	2.9127	2.3673	2.5422	3.0729	1.7848

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	112.715	C1	C2	H7	109.314
C1	C2	H8	111.622	C2	C1	Cl3	112.715
C2	C1	H5	109.314	C2	C1	H6	111.622
Cl3	C1	H5	106.439	Cl3	C1	H6	106.938
Cl4	C2	H7	106.439	Cl4	C2	H8	106.938
H5	C1	H6	109.644	H7	C2	H8	109.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	-0.084
3	Cl	-0.155
4	Cl	-0.155
5	H	0.116
6	H	0.123
7	H	0.116
8	H	0.123

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	2.730	2.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.307	1.188	0.000
y	1.188	-42.147	0.000
z	0.000	0.000	-35.212

Traceless
	x	y	z
x	1.372	1.188	0.000
y	1.188	-5.887	0.000
z	0.000	0.000	4.515

Polar
3z²-r²	9.030
x²-y²	4.839
xy	1.188
xz	0.000
yz	0.000

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

	x	y	z
x	5.843	-0.518	0.000
y	-0.518	8.264	0.000
z	0.000	0.000	7.460

<r²> (average value of r²) Å²

<r²>	166.199
(<r²>)^1/2	12.892

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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