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	hartrees
Energy at 0K	-614.531281
Energy at 298.15K
HF Energy	-613.817711
Nuclear repulsion energy	196.909465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3128	3.38
2	A'	3288	3123	6.39
3	A'	3205	3044	4.73
4	A'	3201	3040	1.80
5	A'	3185	3026	4.80
6	A'	1753	1665	4.75
7	A'	1688	1603	22.46
8	A'	1496	1421	0.44
9	A'	1446	1374	5.20
10	A'	1353	1286	0.34
11	A'	1287	1222	41.37
12	A'	1067	1014	6.32
13	A'	931	884	7.24
14	A'	657	624	18.48
15	A'	538	511	0.93
16	A'	398	378	1.28
17	A'	254	241	0.11
18	A"	1008	957	25.54
19	A"	943	896	35.59
20	A"	908	863	45.68
21	A"	759	721	0.76
22	A"	675	641	0.33
23	A"	415	395	5.41
24	A"	133	127	0.21

Atom	x (Å)	y (Å)
C1	-0.296	1.886
C2	0.000	0.581
C3	1.375	0.067
C4	1.744	-1.221
Cl5	-1.299	-0.593
H6	0.503	2.623
H7	-1.318	2.249
H8	2.137	0.847
H9	2.796	-1.495
H10	1.023	-2.032

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3388	2.4707	3.7170	2.6743	1.0869	1.0849	2.6454	4.5815	4.1341
C2	1.3388		1.4683	2.5076	1.7505	2.1038	2.1261	2.1535	3.4819	2.8055
C3	2.4707	1.4683		1.3391	2.7545	2.7015	3.4667	1.0905	2.1107	2.1278
C4	3.7170	2.5076	1.3391		3.1077	4.0395	4.6279	2.1046	1.0865	1.0857
Cl5	2.6743	1.7505	2.7545	3.1077		3.6866	2.8414	3.7255	4.1931	2.7317
H6	1.0869	2.1038	2.7015	4.0395	3.6866		1.8596	2.4135	4.7133	4.6841
H7	1.0849	2.1261	3.4667	4.6279	2.8414	1.8596		3.7288	5.5624	4.8789
H8	2.6454	2.1535	1.0905	2.1046	3.7255	2.4135	3.7288		2.4327	3.0869
H9	4.5815	3.4819	2.1107	1.0865	4.1931	4.7133	5.5624	2.4327		1.8526
H10	4.1341	2.8055	2.1278	1.0857	2.7317	4.6841	4.8789	3.0869	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.258	C1	C2	Cl5	119.324
C2	C1	H6	119.930	C2	C1	H7	122.273
C2	C3	C4	126.495	C2	C3	H8	113.802
C3	C2	Cl5	117.418	C3	C4	H9	120.610
C3	C4	H10	122.338	C4	C3	H8	119.703
H6	C1	H7	117.797	H9	C4	H10	117.052

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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