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	hartrees
Energy at 0K	-993.223578
Energy at 298.15K	-993.225465
Nuclear repulsion energy	175.382684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3120	0.00
2	A_g	1672	1596	0.00
3	A_g	1342	1281	0.00
4	A_g	852	814	0.00
5	A_g	360	344	0.00
6	A_u	963	920	96.27
7	A_u	222	212	0.22
8	B_g	848	810	0.00
9	B_u	3267	3120	14.25
10	B_u	1271	1214	12.58
11	B_u	821	784	118.71
12	B_u	242	231	3.50

Atom	x (Å)	y (Å)
C1	-0.366	0.552
C2	0.366	-0.552
H3	-1.446	0.553
H4	1.446	-0.553
Cl5	0.366	2.122
Cl6	-0.366	-2.122

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3241	1.0801	2.1221	1.7323	2.6736
C2	1.3241		2.1221	1.0801	2.6736	1.7323
H3	1.0801	2.1221		3.0962	2.3969	2.8845
H4	2.1221	1.0801	3.0962		2.8845	2.3969
Cl5	1.7323	2.6736	2.3969	2.8845		4.3063
Cl6	2.6736	1.7323	2.8845	2.3969	4.3063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	123.608	C1	C2	Cl6	121.457
C2	C1	H3	123.608	C2	C1	Cl5	121.457
H3	C1	Cl5	114.935	H4	C2	Cl6	114.935

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

using model chemistry: B1B95/3-21G*

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	-0.328
2	C	-0.328
3	H	0.283
4	H	0.283
5	Cl	0.046
6	Cl	0.046

	x	y	z
x	4.533	0.688	0.000
y	0.688	10.098	0.000
z	0.000	0.000	2.330

<r²>	191.025
(<r²>)^1/2	13.821