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	hartrees
Energy at 0K	-614.504645
Energy at 298.15K
HF Energy	-613.817436
Nuclear repulsion energy	196.637652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3132	3.66
2	A'	3283	3127	6.75
3	A'	3201	3048	4.87
4	A'	3196	3044	1.83
5	A'	3181	3029	4.79
6	A'	1746	1663	4.76
7	A'	1681	1601	22.75
8	A'	1493	1422	0.41
9	A'	1443	1374	4.79
10	A'	1350	1286	0.37
11	A'	1283	1221	41.80
12	A'	1064	1013	6.35
13	A'	928	883	7.35
14	A'	654	622	18.79
15	A'	536	510	0.98
16	A'	396	377	1.30
17	A'	252	240	0.11
18	A"	1004	956	25.93
19	A"	937	893	34.90
20	A"	900	857	45.63
21	A"	754	718	0.83
22	A"	670	638	0.39
23	A"	412	392	5.29
24	A"	132	125	0.20

Atom	x (Å)	y (Å)
C1	-0.297	1.889
C2	0.000	0.582
C3	1.377	0.067
C4	1.747	-1.222
Cl5	-1.301	-0.594
H6	0.503	2.627
H7	-1.320	2.251
H8	2.139	0.848
H9	2.800	-1.495
H10	1.026	-2.034

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3410	2.4744	3.7228	2.6785	1.0875	1.0854	2.6490	4.5873	4.1400
C2	1.3410		1.4702	2.5112	1.7533	2.1058	2.1286	2.1555	3.4858	2.8093
C3	2.4744	1.4702		1.3412	2.7584	2.7047	3.4708	1.0910	2.1128	2.1301
C4	3.7228	2.5112	1.3412		3.1123	4.0447	4.6340	2.1068	1.0870	1.0863
Cl5	2.6785	1.7533	2.7584	3.1123		3.6910	2.8454	3.7298	4.1982	2.7360
H6	1.0875	2.1058	2.7047	4.0447	3.6910		1.8609	2.4166	4.7186	4.6895
H7	1.0854	2.1286	3.4708	4.6340	2.8454	1.8609		3.7329	5.5686	4.8853
H8	2.6490	2.1555	1.0910	2.1068	3.7298	2.4166	3.7329		2.4348	3.0895
H9	4.5873	3.4858	2.1128	1.0870	4.1982	4.7186	5.5686	2.4348		1.8538
H10	4.1400	2.8093	2.1301	1.0863	2.7360	4.6895	4.8853	3.0895	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.273	C1	C2	Cl5	119.313
C2	C1	H6	119.887	C2	C1	H7	122.279
C2	C3	C4	126.505	C2	C3	H8	113.801
C3	C2	Cl5	117.414	C3	C4	H9	120.587
C3	C4	H10	122.340	C4	C3	H8	119.694
H6	C1	H7	117.834	H9	C4	H10	117.073

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

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

States and conformations

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