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	hartrees
Energy at 0K	-39.759148
Energy at 298.15K
HF Energy	-39.405540
Nuclear repulsion energy	77.587164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3269	3159	37.76	6.36	0.42	0.59
2	A'	3269	3159	0.24	105.36	0.71	0.83
3	A'	3168	3062	15.57	164.37	0.24	0.39
4	A'	3157	3051	8.72	95.05	0.22	0.36
5	A'	3144	3038	10.58	17.44	0.75	0.86
6	A'	1665	1608	6.43	77.46	0.32	0.48
7	A'	1600	1546	28.94	2.30	0.65	0.79
8	A'	1481	1432	0.73	43.38	0.46	0.63
9	A'	1421	1374	1.30	1.96	0.56	0.72
10	A'	1339	1294	1.35	17.85	0.26	0.41
11	A'	1245	1203	44.82	12.53	0.44	0.61
12	A'	1038	1003	9.08	3.06	0.75	0.86
13	A'	899	869	5.40	0.82	0.28	0.44
14	A'	589	569	18.61	14.13	0.19	0.32
15	A'	508	491	2.29	7.21	0.75	0.86
16	A'	371	358	0.92	6.12	0.75	0.86
17	A'	235	227	0.10	4.20	0.71	0.83
18	A"	993	960	58.89	1.95	0.75	0.86
19	A"	844	816	57.88	6.02	0.75	0.86
20	A"	820	792	73.09	6.86	0.75	0.86
21	A"	724	699	1.08	8.12	0.75	0.86
22	A"	648	626	0.82	1.84	0.75	0.86
23	A"	404	390	11.68	1.24	0.75	0.86
24	A"	134	129	0.14	1.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.376	1.948
C2	0.000	0.612
C3	1.423	0.135
C4	1.850	-1.188
Cl5	-1.329	-0.678
H6	0.403	2.726
H7	-1.428	2.262
H8	2.167	0.950
H9	2.926	-1.418
H10	1.146	-2.031

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3880	2.5546	3.8454	2.7943	1.1006	1.0979	2.7317	4.7155	4.2606
C2	1.3880		1.5013	2.5808	1.8526	2.1521	2.1819	2.1932	3.5616	2.8811
C3	2.5546	1.5013		1.3894	2.8703	2.7851	3.5573	1.1035	2.1610	2.1835
C4	3.8454	2.5808	1.3894		3.2196	4.1727	4.7584	2.1611	1.1011	1.0981
Cl5	2.7943	1.8526	2.8703	3.2196		3.8198	2.9418	3.8569	4.3196	2.8213
H6	1.1006	2.1521	2.7851	4.1727	3.8198		1.8887	2.5034	4.8520	4.8150
H7	1.0979	2.1819	3.5573	4.7584	2.9418	1.8887		3.8268	5.7010	5.0057
H8	2.7317	2.1932	1.1035	2.1611	3.8569	2.5034	3.8268		2.4867	3.1509
H9	4.7155	3.5616	2.1610	1.1011	4.3196	4.8520	5.7010	2.4867		1.8826
H10	4.2606	2.8811	2.1835	1.0981	2.8213	4.8150	5.0057	3.1509	1.8826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.244	C1	C2	Cl5	118.443
C2	C1	H6	119.266	C2	C1	H7	122.301
C2	C3	C4	126.409	C2	C3	H8	113.829
C3	C2	Cl5	117.313	C3	C4	H9	119.937
C3	C4	H10	122.310	C4	C3	H8	119.762
H6	C1	H7	118.433	H9	C4	H10	117.753

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

using model chemistry: MP2/CEP-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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All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: MP2/CEP-31G

States and conformations

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