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	hartrees
Energy at 0K	-997.370382
Energy at 298.15K	-997.372161
HF Energy	-997.370382
Nuclear repulsion energy	175.237618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3106	0.00
2	A_g	1590	1571	0.00
3	A_g	1256	1241	0.00
4	A_g	835	825	0.00
5	A_g	346	342	0.00
6	A_u	893	882	55.29
7	A_u	209	207	0.06
8	B_g	765	755	0.00
9	B_u	3143	3105	13.57
10	B_u	1177	1162	17.69
11	B_u	812	803	127.17
12	B_u	230	227	2.81

Atom	x (Å)	y (Å)
C1	-0.375	0.555
C2	0.375	-0.555
H3	-1.453	0.530
H4	1.453	-0.530
Cl5	0.375	2.111
Cl6	-0.375	-2.111

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3389	1.0786	2.1254	1.7271	2.6652
C2	1.3389		2.1254	1.0786	2.6652	1.7271
H3	1.0786	2.1254		3.0934	2.4167	2.8520
H4	2.1254	1.0786	3.0934		2.8520	2.4167
Cl5	1.7271	2.6652	2.4167	2.8520		4.2871
Cl6	2.6652	1.7271	2.8520	2.4167	4.2871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	122.728	C1	C2	Cl6	120.223
C2	C1	H3	122.728	C2	C1	Cl5	120.223
H3	C1	Cl5	117.049	H4	C2	Cl6	117.049

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

using model chemistry: PBEPBE/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	-0.043
2	C	-0.043
3	H	0.112
4	H	0.112
5	Cl	-0.069
6	Cl	-0.069

	x	y	z
x	6.098	0.697	0.000
y	0.697	11.920	0.000
z	0.000	0.000	4.594

<r²>	191.185
(<r²>)^1/2	13.827