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	hartrees
Energy at 0K	-997.791104
Energy at 298.15K	-997.792934
Nuclear repulsion energy	174.997700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3123	0.00
2	A_g	1653	1595	0.00
3	A_g	1300	1254	0.00
4	A_g	845	816	0.00
5	A_g	351	339	0.00
6	A_u	939	906	46.77
7	A_u	214	206	0.61
8	B_g	795	767	0.00
9	B_u	3233	3120	15.46
10	B_u	1213	1171	19.94
11	B_u	817	789	130.43
12	B_u	235	227	3.75

Atom	x (Å)	y (Å)
C1	0.000	0.663
C2	0.000	-0.663
H3	0.895	1.271
H4	-0.895	-1.271
Cl5	-1.480	1.571
Cl6	1.480	-1.571

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3261	1.0815	2.1306	1.7363	2.6796
C2	1.3261		2.1306	1.0815	2.6796	1.7363
H3	1.0815	2.1306		3.1080	2.3937	2.9010
H4	2.1306	1.0815	3.1080		2.9010	2.3937
Cl5	1.7363	2.6796	2.3937	2.9010		4.3164
Cl6	2.6796	1.7363	2.9010	2.3937	4.3164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	124.182	C1	C2	Cl6	121.516
C2	C1	H3	124.182	C2	C1	Cl5	121.516
H3	C1	Cl5	114.302	H4	C2	Cl6	114.302

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.051
2	C	-0.051
3	H	0.164
4	H	0.164
5	Cl	-0.112
6	Cl	-0.112

	x	y	z
x	7.807	-2.821	0.000
y	-2.821	8.829	0.000
z	0.000	0.000	3.803

<r²>	191.651
(<r²>)^1/2	13.844