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	hartrees
Energy at 0K	-614.497061
Energy at 298.15K
HF Energy	-613.817748
Nuclear repulsion energy	196.852635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3123	3.17
2	A'	3294	3118	6.13
3	A'	3211	3039	4.15
4	A'	3206	3035	1.43
5	A'	3191	3020	4.62
6	A'	1761	1667	4.63
7	A'	1695	1605	21.29
8	A'	1497	1417	0.49
9	A'	1448	1371	4.92
10	A'	1355	1282	0.26
11	A'	1290	1221	40.91
12	A'	1068	1010	6.23
13	A'	932	882	6.85
14	A'	659	624	17.99
15	A'	538	509	0.90
16	A'	398	377	1.23
17	A'	253	240	0.11
18	A"	1006	953	25.60
19	A"	943	893	36.83
20	A"	906	857	46.28
21	A"	758	717	0.82
22	A"	673	637	0.39
23	A"	412	390	5.33
24	A"	129	123	0.20

Atom	x (Å)	y (Å)
C1	-0.294	1.887
C2	0.000	0.581
C3	1.376	0.066
C4	1.745	-1.221
Cl5	-1.301	-0.592
H6	0.505	2.623
H7	-1.317	2.250
H8	2.138	0.846
H9	2.796	-1.495
H10	1.024	-2.033

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3385	2.4714	3.7172	2.6747	1.0870	1.0849	2.6461	4.5815	4.1349
C2	1.3385		1.4698	2.5085	1.7511	2.1035	2.1259	2.1547	3.4829	2.8068
C3	2.4714	1.4698		1.3385	2.7565	2.7016	3.4677	1.0905	2.1101	2.1276
C4	3.7172	2.5085	1.3385		3.1100	4.0390	4.6285	2.1041	1.0865	1.0858
Cl5	2.6747	1.7511	2.7565	3.1100		3.6870	2.8417	3.7273	4.1954	2.7346
H6	1.0870	2.1035	2.7016	4.0390	3.6870		1.8596	2.4135	4.7126	4.6842
H7	1.0849	2.1259	3.4677	4.6285	2.8417	1.8596		3.7295	5.5628	4.8803
H8	2.6461	2.1547	1.0905	2.1041	3.7273	2.4135	3.7295		2.4318	3.0867
H9	4.5815	3.4829	2.1101	1.0865	4.1954	4.7126	5.5628	2.4318		1.8525
H10	4.1349	2.8068	2.1276	1.0858	2.7346	4.6842	4.8803	3.0867	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.234	C1	C2	Cl5	119.330
C2	C1	H6	119.928	C2	C1	H7	122.280
C2	C3	C4	126.509	C2	C3	H8	113.793
C3	C2	Cl5	117.436	C3	C4	H9	120.595
C3	C4	H10	122.376	C4	C3	H8	119.698
H6	C1	H7	117.792	H9	C4	H10	117.029

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-)