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	hartrees
Energy at 0K	-612.255569
Energy at 298.15K
HF Energy	-612.084578
Nuclear repulsion energy	196.478302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3290	3290	1.63	60.78	0.73	0.84
2	A'	3282	3282	5.26	64.04	0.66	0.79
3	A'	3198	3198	2.90	147.60	0.12	0.21
4	A'	3195	3195	1.40	62.52	0.17	0.29
5	A'	3180	3180	2.79	27.25	0.66	0.79
6	A'	1701	1701	4.15	122.81	0.27	0.43
7	A'	1657	1657	28.42	8.00	0.30	0.46
8	A'	1522	1522	1.40	61.85	0.42	0.59
9	A'	1474	1474	4.59	5.25	0.39	0.56
10	A'	1379	1379	0.46	27.61	0.37	0.54
11	A'	1263	1263	39.00	13.59	0.38	0.55
12	A'	1095	1095	9.97	4.30	0.64	0.78
13	A'	908	908	12.25	1.14	0.31	0.48
14	A'	622	622	21.00	13.61	0.14	0.25
15	A'	537	537	4.34	4.67	0.75	0.86
16	A'	401	401	0.95	3.66	0.75	0.86
17	A'	256	256	0.21	2.45	0.70	0.82
18	A"	1028	1028	24.97	1.16	0.75	0.86
19	A"	980	980	52.01	1.95	0.75	0.86
20	A"	944	944	58.86	2.42	0.75	0.86
21	A"	774	774	0.77	21.40	0.75	0.86
22	A"	680	680	0.56	3.42	0.75	0.86
23	A"	418	418	8.76	6.14	0.75	0.86
24	A"	143	143	0.36	3.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.332	1.888
C2	0.000	0.592
C3	1.380	0.097
C4	1.760	-1.186
Cl5	-1.289	-0.626
H6	0.443	2.645
H7	-1.361	2.220
H8	2.128	0.886
H9	2.808	-1.457
H10	1.040	-1.994

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3379	2.4784	3.7187	2.6899	1.0836	1.0806	2.6568	4.5885	4.1174
C2	1.3379		1.4666	2.5020	1.7734	2.0999	2.1218	2.1480	3.4764	2.7873
C3	2.4784	1.4666		1.3379	2.7653	2.7148	3.4674	1.0865	2.1103	2.1183
C4	3.7187	2.5020	1.3379		3.0998	4.0508	4.6198	2.1039	1.0824	1.0824
Cl5	2.6899	1.7734	2.7653	3.0998		3.7011	2.8472	3.7360	4.1801	2.7004
H6	1.0836	2.0999	2.7148	4.0508	3.7011		1.8533	2.4357	4.7349	4.6768
H7	1.0806	2.1218	3.4674	4.6198	2.8472	1.8533		3.7352	5.5590	4.8498
H8	2.6568	2.1480	1.0865	2.1039	3.7360	2.4357	3.7352		2.4396	3.0781
H9	4.5885	3.4764	2.1103	1.0824	4.1801	4.7349	5.5590	2.4396		1.8478
H10	4.1174	2.7873	2.1183	1.0824	2.7004	4.6768	4.8498	3.0781	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.128	C1	C2	Cl5	119.004
C2	C1	H6	119.899	C2	C1	H7	122.285
C2	C3	C4	126.225	C2	C3	H8	113.724
C3	C2	Cl5	116.868	C3	C4	H9	121.005
C3	C4	H10	121.791	C4	C3	H8	120.050
H6	C1	H7	117.816	H9	C4	H10	117.205

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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