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	hartrees
Energy at 0K	-615.252669
Energy at 298.15K
HF Energy	-615.030548
Nuclear repulsion energy	196.977837

Atom	x (Å)	y (Å)
C1	-0.313	1.885
C2	0.000	0.583
C3	1.372	0.080
C4	1.755	-1.202
Cl5	-1.294	-0.608
H6	0.479	2.623
H7	-1.336	2.233
H8	2.122	0.865
H9	2.805	-1.463
H10	1.039	-2.013

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3391	2.4692	3.7158	2.6789	1.0824	1.0800	2.6404	4.5748	4.1256
C2	1.3391		1.4613	2.5034	1.7584	2.0955	2.1222	2.1411	3.4717	2.7960
C3	2.4692	1.4613		1.3382	2.7531	2.6952	3.4588	1.0860	2.1057	2.1192
C4	3.7158	2.5034	1.3382		3.1062	4.0324	4.6203	2.0996	1.0817	1.0815
Cl5	2.6789	1.7584	2.7531	3.1062		3.6852	2.8404	3.7202	4.1868	2.7233
H6	1.0824	2.0955	2.6952	4.0324	3.6852		1.8561	2.4066	4.7016	4.6695
H7	1.0800	2.1222	3.4588	4.6203	2.8404	1.8561		3.7185	5.5495	4.8641
H8	2.6404	2.1411	1.0860	2.0996	3.7202	2.4066	3.7185		2.4259	3.0750
H9	4.5748	3.4717	2.1057	1.0817	4.1868	4.7016	5.5495	2.4259		1.8493
H10	4.1256	2.7960	2.1192	1.0815	2.7233	4.6695	4.8641	3.0750	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.643	C1	C2	Cl5	119.114
C2	C1	H6	119.472	C2	C1	H7	122.267
C2	C3	C4	126.760	C2	C3	H8	113.583
C3	C2	Cl5	117.243	C3	C4	H9	120.580
C3	C4	H10	121.920	C4	C3	H8	119.657
H6	C1	H7	118.261	H9	C4	H10	117.500

Number	Element	Mulliken
1	C	-0.252
2	C	-0.047
3	C	-0.044
4	C	-0.251
5	Cl	-0.020
6	H	0.123
7	H	0.133
8	H	0.112
9	H	0.114
10	H	0.131

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: B2PLYP/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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	x	y	z	Total
	1.294	0.932	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	8.753	-1.293	0.000
y	-1.293	11.281	0.000
z	0.000	0.000	3.044

<r²>	153.767
(<r²>)^1/2	12.400

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)