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

	hartrees
Energy at 0K	-998.649343
Energy at 298.15K	-998.643437
Nuclear repulsion energy	194.751520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3303	3112	0.00
2	A_g	1641	1546	0.00
3	A_g	1496	1409	0.00
4	A_g	1139	1073	0.00
5	A_g	838	790	0.00
6	A_g	324	305	0.00
7	A_u	3384	3188	7.35
8	A_u	1269	1195	1.12
9	A_u	840	791	1.70
10	A_u	128	120	9.27
11	B_g	3362	3168	0.00
12	B_g	1424	1341	0.00
13	B_g	1117	1053	0.00
14	B_u	3309	3118	23.78
15	B_u	1638	1544	7.98
16	B_u	1400	1319	58.90
17	B_u	781	736	140.32
18	B_u	236	223	11.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.682	1.348	0.000
Cl4	1.682	-1.348	0.000
H5	0.495	1.147	0.889
H6	0.495	1.147	-0.889
H7	-0.495	-1.147	0.889
H8	-0.495	-1.147	-0.889

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5133	1.7828	2.6939	1.0897	1.0897	2.1584	2.1584
C2	1.5133		2.6939	1.7828	2.1584	2.1584	1.0897	1.0897
Cl3	1.7828	2.6939		4.3105	2.3604	2.3604	2.9017	2.9017
Cl4	2.6939	1.7828	4.3105		2.9017	2.9017	2.3604	2.3604
H5	1.0897	2.1584	2.3604	2.9017		1.7774	2.4987	3.0663
H6	1.0897	2.1584	2.3604	2.9017	1.7774		3.0663	2.4987
H7	2.1584	1.0897	2.9017	2.3604	2.4987	3.0663		1.7774
H8	2.1584	1.0897	2.9017	2.3604	3.0663	2.4987	1.7774

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

using model chemistry: G3

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-998.647474
Energy at 298.15K	-998.652706
HF Energy	-997.027890
Nuclear repulsion energy	201.846377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3154	1.22
2	A	3290	3100	32.35
3	A	1627	1533	0.01
4	A	1493	1407	32.40
5	A	1360	1282	0.82
6	A	1138	1072	0.50
7	A	1043	982	15.82
8	A	716	674	31.47
9	A	281	264	0.88
10	A	122	115	1.43
11	B	3359	3165	8.12
12	B	3279	3089	4.70
13	B	1621	1527	9.12
14	B	1467	1382	58.44
15	B	1285	1211	0.88
16	B	988	931	19.53
17	B	747	704	42.25
18	B	443	417	9.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.697	0.891
C2	-0.293	-0.697	0.891
Cl3	-0.293	1.681	-0.470
Cl4	0.293	-1.681	-0.470
H5	-0.002	1.205	1.812
H6	1.381	0.661	0.834
H7	0.002	-1.205	1.812
H8	-1.381	-0.661	0.834

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5119	1.7784	2.7394	1.0921	1.0902	2.1328	2.1560
C2	1.5119		2.7394	1.7784	2.1328	2.1560	1.0921	1.0902
Cl3	1.7784	2.7394		3.4118	2.3491	2.3542	3.6903	2.8927
Cl4	2.7394	1.7784	3.4118		3.6903	2.8927	2.3491	2.3542
H5	1.0921	2.1328	2.3491	3.6903		1.7784	2.4092	2.5177
H6	1.0902	2.1560	2.3542	2.8927	1.7784		2.5177	3.0619
H7	2.1328	1.0921	3.6903	2.3491	2.4092	2.5177		1.7784
H8	2.1560	1.0902	2.8927	2.3542	2.5177	3.0619	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.923	C1	C2	H7	108.961
C1	C2	H8	111.367	C2	C1	Cl3	112.923
C2	C1	H5	108.961	C2	C1	H6	111.367
Cl3	C1	H5	106.722	Cl3	C1	H6	107.415
Cl4	C2	H7	106.722	Cl4	C2	H8	107.415
H5	C1	H6	109.300	H7	C2	H8	109.300

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

using model chemistry: G3

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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