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	hartrees
Energy at 0K	-614.538114
Energy at 298.15K
HF Energy	-613.827239
Nuclear repulsion energy	197.122110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3143	3.74
2	A'	3346	3137	6.86
3	A'	3254	3051	5.30
4	A'	3250	3047	1.62
5	A'	3237	3035	4.76
6	A'	1769	1659	4.29
7	A'	1704	1597	19.85
8	A'	1509	1415	0.38
9	A'	1457	1366	3.15
10	A'	1359	1274	0.37
11	A'	1293	1212	40.48
12	A'	1071	1004	4.10
13	A'	936	878	6.98
14	A'	661	620	17.66
15	A'	538	504	0.96
16	A'	398	373	1.38
17	A'	252	237	0.08
18	A"	1018	954	22.52
19	A"	948	888	31.57
20	A"	910	853	40.33
21	A"	760	712	0.69
22	A"	674	632	0.38
23	A"	413	388	4.71
24	A"	130	122	0.18

Atom	x (Å)	y (Å)
C1	-0.289	1.887
C2	0.000	0.580
C3	1.375	0.064
C4	1.741	-1.222
Cl5	-1.301	-0.590
H6	0.511	2.613
H7	-1.305	2.249
H8	2.134	0.839
H9	2.787	-1.495
H10	1.019	-2.025

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3384	2.4682	3.7134	2.6752	1.0807	1.0785	2.6402	4.5711	4.1243
C2	1.3384		1.4687	2.5061	1.7494	2.0960	2.1188	2.1497	3.4740	2.7968
C3	2.4682	1.4687		1.3376	2.7546	2.6909	3.4580	1.0844	2.1029	2.1191
C4	3.7134	2.5061	1.3376		3.1070	4.0274	4.6187	2.0982	1.0801	1.0798
Cl5	2.6752	1.7494	2.7546	3.1070		3.6796	2.8391	3.7200	4.1860	2.7272
H6	1.0807	2.0960	2.6909	4.0274	3.6796		1.8524	2.4042	4.6954	4.6650
H7	1.0785	2.1188	3.4580	4.6187	2.8391	1.8524		3.7171	5.5460	4.8648
H8	2.6402	2.1497	1.0844	2.0982	3.7200	2.4042	3.7171		2.4230	3.0731
H9	4.5711	3.4740	2.1029	1.0801	4.1860	4.6954	5.5460	2.4230		1.8455
H10	4.1243	2.7968	2.1191	1.0798	2.7272	4.6650	4.8648	3.0731	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.042	C1	C2	Cl5	119.489
C2	C1	H6	119.717	C2	C1	H7	122.122
C2	C3	C4	126.444	C2	C3	H8	113.855
C3	C2	Cl5	117.469	C3	C4	H9	120.492
C3	C4	H10	122.108	C4	C3	H8	119.701
H6	C1	H7	118.161	H9	C4	H10	117.399

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

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

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

States and conformations

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