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	hartrees
Energy at 0K	-997.778379
Energy at 298.15K	-997.780194
Nuclear repulsion energy	174.407586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3124	0.00
2	A_g	1667	1601	0.00
3	A_g	1318	1266	0.00
4	A_g	853	819	0.00
5	A_g	350	337	0.00
6	A_u	935	898	63.62
7	A_u	213	205	0.53
8	B_g	782	751	0.00
9	B_u	3250	3121	13.77
10	B_u	1242	1193	20.48
11	B_u	815	783	134.94
12	B_u	238	229	3.74

Atom	x (Å)	y (Å)
C1	0.000	0.665
C2	0.000	-0.665
H3	0.897	1.272
H4	-0.897	-1.272
Cl5	-1.485	1.577
Cl6	1.485	-1.577

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3296	1.0831	2.1343	1.7427	2.6889
C2	1.3296		2.1343	1.0831	2.6889	1.7427
H3	1.0831	2.1343		3.1127	2.4015	2.9087
H4	2.1343	1.0831	3.1127		2.9087	2.4015
Cl5	1.7427	2.6889	2.4015	2.9087		4.3321
Cl6	2.6889	1.7427	2.9087	2.4015	4.3321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	124.087	C1	C2	Cl6	121.556
C2	C1	H3	124.087	C2	C1	Cl5	121.556
H3	C1	Cl5	114.356	H4	C2	Cl6	114.356

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	C	-0.212	-0.079	0.073	-0.133
2	C	-0.212	-0.079	0.073	-0.120
3	H	0.211	0.167	0.115	0.197
4	H	0.211	0.167	0.115	0.194
5	Cl	0.001	-0.089	-0.188	-0.068
6	Cl	0.001	-0.089	-0.188	-0.070

	x	y	z
x	7.213	-2.869	0.000
y	-2.869	8.129	0.000
z	0.000	0.000	2.735

<r²>	192.957
(<r²>)^1/2	13.891