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	hartrees
Energy at 0K	-614.790276
Energy at 298.15K
HF Energy	-613.912688
Nuclear repulsion energy	197.670580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3138	1.63
2	A'	3276	3131	3.93
3	A'	3195	3053	5.38
4	A'	3186	3044	0.78
5	A'	3180	3038	1.47
6	A'	1731	1654	5.18
7	A'	1667	1593	31.68
8	A'	1476	1410	0.78
9	A'	1425	1362	5.86
10	A'	1330	1271	0.34
11	A'	1266	1209	41.29
12	A'	1049	1003	3.64
13	A'	918	877	8.13
14	A'	650	621	18.06
15	A'	528	505	1.04
16	A'	387	370	1.78
17	A'	247	236	0.09
18	A"	1020	975	19.76
19	A"	963	920	35.16
20	A"	923	882	40.85
21	A"	768	734	1.14
22	A"	680	650	0.17
23	A"	421	402	7.54
24	A"	146	140	0.25

Atom	x (Å)	y (Å)
C1	-0.297	1.883
C2	0.000	0.582
C3	1.373	0.069
C4	1.733	-1.216
Cl5	-1.291	-0.594
H6	0.503	2.609
H7	-1.317	2.236
H8	2.131	0.843
H9	2.778	-1.491
H10	1.001	-2.010

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3347	2.4654	3.7048	2.6689	1.0809	1.0785	2.6413	4.5648	4.1039
C2	1.3347		1.4651	2.4970	1.7462	2.0888	2.1140	2.1467	3.4657	2.7785
C3	2.4654	1.4651		1.3347	2.7448	2.6845	3.4533	1.0834	2.0995	2.1122
C4	3.7048	2.4970	1.3347		3.0872	4.0178	4.6059	2.0971	1.0802	1.0801
Cl5	2.6689	1.7462	2.7448	3.0872		3.6715	2.8300	3.7112	4.1662	2.6941
H6	1.0809	2.0888	2.6845	4.0178	3.6715		1.8578	2.4015	4.6885	4.6459
H7	1.0785	2.1140	3.4533	4.6059	2.8300	1.8578		3.7179	5.5362	4.8373
H8	2.6413	2.1467	1.0834	2.0971	3.7112	2.4015	3.7179		2.4219	3.0687
H9	4.5648	3.4657	2.0995	1.0802	4.1662	4.6885	5.5362	2.4219		1.8509
H10	4.1039	2.7785	2.1122	1.0801	2.6941	4.6459	4.8373	3.0687	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.352	C1	C2	Cl5	119.458
C2	C1	H6	119.333	C2	C1	H7	121.968
C2	C3	C4	126.152	C2	C3	H8	113.930
C3	C2	Cl5	117.189	C3	C4	H9	120.414
C3	C4	H10	121.665	C4	C3	H8	119.918
H6	C1	H7	118.699	H9	C4	H10	117.922

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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