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	hartrees
Energy at 0K	-997.875430
Energy at 298.15K	-997.877273
HF Energy	-997.875430
Nuclear repulsion energy	175.414703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3100	0.00
2	A_g	1645	1583	0.00
3	A_g	1306	1257	0.00
4	A_g	847	816	0.00
5	A_g	352	338	0.00
6	A_u	937	902	56.29
7	A_u	214	206	0.18
8	B_g	811	781	0.00
9	B_u	3219	3098	13.88
10	B_u	1226	1180	20.18
11	B_u	812	782	129.38
12	B_u	239	230	3.26

Atom	x (Å)	y (Å)
C1	-0.372	0.549
C2	0.372	-0.549
H3	-1.443	0.522
H4	1.443	-0.522
Cl5	0.372	2.109
Cl6	-0.372	-2.109

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3255	1.0716	2.1076	1.7285	2.6573
C2	1.3255		2.1076	1.0716	2.6573	1.7285
H3	1.0716	2.1076		3.0698	2.4108	2.8409
H4	2.1076	1.0716	3.0698		2.8409	2.4108
Cl5	1.7285	2.6573	2.4108	2.8409		4.2826
Cl6	2.6573	1.7285	2.8409	2.4108	4.2826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	122.749	C1	C2	Cl6	120.362
C2	C1	H3	122.749	C2	C1	Cl5	120.362
H3	C1	Cl5	116.890	H4	C2	Cl6	116.890

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.049
2	C	-0.049
3	H	0.129
4	H	0.129
5	Cl	-0.080
6	Cl	-0.080

	x	y	z
x	5.950	0.615	0.000
y	0.615	11.557	0.000
z	0.000	0.000	4.533

<r²>	191.210
(<r²>)^1/2	13.828