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	hartrees
Energy at 0K	-997.844657
Energy at 298.15K	-997.846530
Nuclear repulsion energy	175.764608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3112	0.00
2	A_g	1677	1604	0.00
3	A_g	1309	1252	0.00
4	A_g	870	833	0.00
5	A_g	358	342	0.00
6	A_u	941	900	81.20
7	A_u	216	207	0.17
8	B_g	801	767	0.00
9	B_u	3248	3108	15.80
10	B_u	1231	1177	17.82
11	B_u	842	805	145.68
12	B_u	240	229	3.34

Atom	x (Å)	y (Å)
C1	-0.364	0.552
C2	0.364	-0.552
H3	-1.444	0.563
H4	1.444	-0.563
Cl5	0.364	2.118
Cl6	-0.364	-2.118

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3227	1.0801	2.1245	1.7264	2.6698
C2	1.3227		2.1245	1.0801	2.6698	1.7264
H3	1.0801	2.1245		3.1002	2.3842	2.8905
H4	2.1245	1.0801	3.1002		2.8905	2.3842
Cl5	1.7264	2.6698	2.3842	2.8905		4.2973
Cl6	2.6698	1.7264	2.8905	2.3842	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	123.990	C1	C2	Cl6	121.669
C2	C1	H3	123.990	C2	C1	Cl5	121.669
H3	C1	Cl5	114.341	H4	C2	Cl6	114.341

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

using model chemistry: mPW1PW91/6-311G**

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	-0.174
2	C	-0.174
3	H	0.199
4	H	0.199
5	Cl	-0.025
6	Cl	-0.025

	x	y	z
x	4.952	0.803	0.000
y	0.803	10.920	0.000
z	0.000	0.000	2.847

<r²>	190.663
(<r²>)^1/2	13.808