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	hartrees
Energy at 0K	-997.887690
Energy at 298.15K	-997.889526
HF Energy	-997.887690
Nuclear repulsion energy	175.068239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3116	0.00
2	A_g	1642	1589	0.00
3	A_g	1302	1260	0.00
4	A_g	843	815	0.00
5	A_g	349	338	0.00
6	A_u	931	901	55.03
7	A_u	212	205	0.24
8	B_g	802	776	0.00
9	B_u	3218	3113	15.09
10	B_u	1221	1181	20.03
11	B_u	807	780	131.63
12	B_u	237	229	3.29

Atom	x (Å)	y (Å)
C1	-0.364	0.552
C2	0.364	-0.552
H3	-1.443	0.562
H4	1.443	-0.562
Cl5	0.364	2.128
Cl6	-0.364	-2.128

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3221	1.0786	2.1224	1.7364	2.6797
C2	1.3221		2.1224	1.0786	2.6797	1.7364
H3	1.0786	2.1224		3.0964	2.3913	2.8979
H4	2.1224	1.0786	3.0964		2.8979	2.3913
Cl5	1.7364	2.6797	2.3913	2.8979		4.3178
Cl6	2.6797	1.7364	2.8979	2.3913	4.3178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	123.955	C1	C2	Cl6	121.774
C2	C1	H3	123.955	C2	C1	Cl5	121.774
H3	C1	Cl5	114.271	H4	C2	Cl6	114.271

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.235
2	C	-0.235
3	H	0.405
4	H	0.405
5	Cl	-0.170
6	Cl	-0.170

	x	y	z
x	6.927	0.557	0.000
y	0.557	12.576	0.000
z	0.000	0.000	5.754

<r²>	192.068
(<r²>)^1/2	13.859