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	hartrees
Energy at 0K	-42.270748
Energy at 298.15K	-42.272475
Nuclear repulsion energy	50.649932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3146	0.00
2	A_g	1615	1574	0.00
3	A_g	1285	1253	0.00
4	A_g	793	773	0.00
5	A_g	326	317	0.00
6	A_u	923	900	110.40
7	A_u	202	197	0.61
8	B_g	767	748	0.00
9	B_u	3219	3137	11.66
10	B_u	1206	1175	20.95
11	B_u	751	732	134.56
12	B_u	221	215	5.11

Atom	x (Å)	y (Å)
C1	0.000	0.671
C2	0.000	-0.671
H3	0.873	1.312
H4	-0.873	-1.312
Cl5	-1.570	1.594
Cl6	1.570	-1.594

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3416	1.0834	2.1666	1.8214	2.7556
C2	1.3416		2.1666	1.0834	2.7556	1.8214
H3	1.0834	2.1666		3.1522	2.4598	2.9881
H4	2.1666	1.0834	3.1522		2.9881	2.4598
Cl5	1.8214	2.7556	2.4598	2.9881		4.4746
Cl6	2.7556	1.8214	2.9881	2.4598	4.4746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	126.293	C1	C2	Cl6	120.438
C2	C1	H3	126.293	C2	C1	Cl5	120.438
H3	C1	Cl5	113.269	H4	C2	Cl6	113.269

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

using model chemistry: B3LYP/CEP-121G

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	-0.234
2	C	-0.234
3	H	0.216
4	H	0.216
5	Cl	0.018
6	Cl	0.018

	x	y	z
x	7.965	-3.360	0.000
y	-3.360	8.434	0.000
z	0.000	0.000	2.576

<r²>	101.907
(<r²>)^1/2	10.095