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	hartrees
Energy at 0K	-991.326975
Energy at 298.15K	-991.328659
HF Energy	-991.018885
Nuclear repulsion energy	167.988013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3163	0.00
2	A_g	1656	1605	0.00
3	A_g	1300	1260	0.00
4	A_g	752	729	0.00
5	A_g	315	306	0.00
6	A_u	949	920	90.89
7	A_u	199	193	1.58
8	B_g	811	786	0.00
9	B_u	3257	3156	7.07
10	B_u	1228	1190	27.50
11	B_u	703	681	75.75
12	B_u	221	214	5.45

Atom	x (Å)	y (Å)
C1	0.000	0.663
C2	0.000	-0.663
H3	0.870	1.306
H4	-0.870	-1.306
Cl5	-1.608	1.579
Cl6	1.608	-1.579

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3258	1.0821	2.1529	1.8509	2.7592
C2	1.3258		2.1529	1.0821	2.7592	1.8509
H3	1.0821	2.1529		3.1391	2.4932	2.9784
H4	2.1529	1.0821	3.1391		2.9784	2.4932
Cl5	1.8509	2.7592	2.4932	2.9784		4.5078
Cl6	2.7592	1.8509	2.9784	2.4932	4.5078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	126.486	C1	C2	Cl6	119.670
C2	C1	H3	126.486	C2	C1	Cl5	119.670
H3	C1	Cl5	113.845	H4	C2	Cl6	113.845

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

using model chemistry: QCISD/3-21G

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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