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	hartrees
Energy at 0K	-997.894680
Energy at 298.15K	-997.896528
Nuclear repulsion energy	175.848659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3111	0.00
2	A_g	1677	1607	0.00
3	A_g	1312	1258	0.00
4	A_g	867	831	0.00
5	A_g	355	341	0.00
6	A_u	932	893	79.50
7	A_u	216	207	0.15
8	B_g	784	751	0.00
9	B_u	3242	3108	15.43
10	B_u	1235	1183	17.99
11	B_u	839	804	146.16
12	B_u	236	227	3.40

Atom	x (Å)	y (Å)
C1	-0.364	0.552
C2	0.364	-0.552
H3	-1.444	0.563
H4	1.444	-0.563
Cl5	0.364	2.117
Cl6	-0.364	-2.117

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3221	1.0802	2.1235	1.7253	2.6688
C2	1.3221		2.1235	1.0802	2.6688	1.7253
H3	1.0802	2.1235		3.0990	2.3835	2.8890
H4	2.1235	1.0802	3.0990		2.8890	2.3835
Cl5	1.7253	2.6688	2.3835	2.8890		4.2954
Cl6	2.6688	1.7253	2.8890	2.3835	4.2954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	123.931	C1	C2	Cl6	121.708
C2	C1	H3	123.931	C2	C1	Cl5	121.708
H3	C1	Cl5	114.361	H4	C2	Cl6	114.361

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

using model chemistry: B1B95/6-311G*

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	-0.271
2	C	-0.271
3	H	0.289
4	H	0.289
5	Cl	-0.019
6	Cl	-0.019

	x	y	z
x	4.954	0.844	0.000
y	0.844	10.950	0.000
z	0.000	0.000	2.811

<r²>	190.411
(<r²>)^1/2	13.799