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	hartrees
Energy at 0K	-997.786926
Energy at 298.15K	-997.788749
Nuclear repulsion energy	174.283853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3122	0.00
2	A_g	1653	1592	0.00
3	A_g	1308	1259	0.00
4	A_g	849	817	0.00
5	A_g	349	336	0.00
6	A_u	926	891	70.23
7	A_u	212	204	0.19
8	B_g	786	757	0.00
9	B_u	3240	3119	15.74
10	B_u	1231	1186	20.65
11	B_u	811	781	143.04
12	B_u	238	230	3.39

Atom	x (Å)	y (Å)
C1	-0.367	0.555
C2	0.367	-0.555
H3	-1.450	0.567
H4	1.450	-0.567
Cl5	0.367	2.136
Cl6	-0.367	-2.136

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3307	1.0830	2.1358	1.7439	2.6912
C2	1.3307		2.1358	1.0830	2.6912	1.7439
H3	1.0830	2.1358		3.1143	2.4014	2.9122
H4	2.1358	1.0830	3.1143		2.9122	2.4014
Cl5	1.7439	2.6912	2.4014	2.9122		4.3355
Cl6	2.6912	1.7439	2.9122	2.4014	4.3355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	124.151	C1	C2	Cl6	121.582
C2	C1	H3	124.151	C2	C1	Cl5	121.582
H3	C1	Cl5	114.267	H4	C2	Cl6	114.267

All results from a given calculation for CHClCHCl (Ethene, 1,2-dichloro-, (E)-)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.227
2	C	-0.227
3	H	0.196
4	H	0.196
5	Cl	0.031
6	Cl	0.031

	x	y	z
x	5.750	0.546	0.000
y	0.546	11.438	0.000
z	0.000	0.000	4.315

<r²>	193.682
(<r²>)^1/2	13.917