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	hartrees
Energy at 0K	-614.819335
Energy at 298.15K
HF Energy	-613.902817
Nuclear repulsion energy	197.424008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3216
2	A'	3252	3209
3	A'	3164	3123
4	A'	3157	3115
5	A'	3152	3111
6	A'	1680	1658
7	A'	1623	1602
8	A'	1453	1434
9	A'	1401	1383
10	A'	1310	1293
11	A'	1250	1233
12	A'	1033	1020
13	A'	908	896
14	A'	647	638
15	A'	524	517
16	A'	387	381
17	A'	246	243
18	A"	996	983
19	A"	931	919
20	A"	889	877
21	A"	749	740
22	A"	663	655
23	A"	412	407
24	A"	147	145

Atom	x (Å)	y (Å)
C1	-0.298	1.888
C2	0.000	0.580
C3	1.372	0.067
C4	1.733	-1.225
Cl5	-1.291	-0.591
H6	0.507	2.614
H7	-1.320	2.244
H8	2.133	0.843
H9	2.780	-1.502
H10	0.998	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3423	2.4708	3.7172	2.6702	1.0839	1.0816	2.6464	4.5791	4.1178
C2	1.3423		1.4644	2.5018	1.7421	2.0969	2.1241	2.1495	3.4728	2.7847
C3	2.4708	1.4644		1.3417	2.7425	2.6899	3.4615	1.0871	2.1083	2.1208
C4	3.7172	2.5018	1.3417		3.0893	4.0303	4.6208	2.1066	1.0830	1.0830
Cl5	2.6702	1.7421	2.7425	3.0893		3.6745	2.8349	3.7120	4.1712	2.6983
H6	1.0839	2.0969	2.6899	4.0303	3.6745		1.8634	2.4046	4.7022	4.6605
H7	1.0816	2.1241	3.4615	4.6208	2.8349	1.8634		3.7261	5.5532	4.8533
H8	2.6464	2.1495	1.0871	2.1066	3.7120	2.4046	3.7261		2.4328	3.0805
H9	4.5791	3.4728	2.1083	1.0830	4.1712	4.7022	5.5532	2.4328		1.8559
H10	4.1178	2.7847	2.1208	1.0830	2.6983	4.6605	4.8533	3.0805	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.306	C1	C2	Cl5	119.367
C2	C1	H6	119.221	C2	C1	H7	122.037
C2	C3	C4	126.085	C2	C3	H8	113.978
C3	C2	Cl5	117.327	C3	C4	H9	120.431
C3	C4	H10	121.643	C4	C3	H8	119.937
H6	C1	H7	118.741	H9	C4	H10	117.925

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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

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