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	hartrees
Energy at 0K	-997.885812
Energy at 298.15K	-997.887651
HF Energy	-997.885812
Nuclear repulsion energy	175.038589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3117	0.00
2	A_g	1645	1591	0.00
3	A_g	1303	1259	0.00
4	A_g	843	815	0.00
5	A_g	349	338	0.00
6	A_u	933	902	58.60
7	A_u	213	206	0.29
8	B_g	803	776	0.00
9	B_u	3221	3114	14.06
10	B_u	1222	1181	20.43
11	B_u	807	780	130.78
12	B_u	237	229	3.41

Atom	x (Å)	y (Å)
C1	-0.365	0.551
C2	0.365	-0.551
H3	-1.443	0.560
H4	1.443	-0.560
Cl5	0.365	2.128
Cl6	-0.365	-2.128

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3215	1.0783	2.1222	1.7378	2.6786
C2	1.3215		2.1222	1.0783	2.6786	1.7378
H3	1.0783	2.1222		3.0961	2.3932	2.8961
H4	2.1222	1.0783	3.0961		2.8961	2.3932
Cl5	1.7378	2.6786	2.3932	2.8961		4.3178
Cl6	2.6786	1.7378	2.8961	2.3932	4.3178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	124.024	C1	C2	Cl6	121.632
C2	C1	H3	124.024	C2	C1	Cl5	121.632
H3	C1	Cl5	114.344	H4	C2	Cl6	114.344

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.074
2	C	-0.074
3	H	0.154
4	H	0.154
5	Cl	-0.079
6	Cl	-0.079

	x	y	z
x	5.822	0.676	0.000
y	0.676	11.550	0.000
z	0.000	0.000	4.087

<r²>	191.950
(<r²>)^1/2	13.855