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	hartrees
Energy at 0K	-611.176226
Energy at 298.15K
HF Energy	-610.771622
Nuclear repulsion energy	193.158753

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	3140	0.85	53.56	0.73	0.84
2	A'	3284	3134	4.42	54.51	0.68	0.81
3	A'	3196	3051	2.44	118.01	0.12	0.21
4	A'	3189	3044	2.32	87.75	0.16	0.27
5	A'	3167	3023	3.34	42.87	0.45	0.62
6	A'	1694	1617	8.49	46.76	0.38	0.55
7	A'	1648	1573	22.36	0.83	0.74	0.85
8	A'	1534	1464	2.05	41.34	0.45	0.62
9	A'	1481	1414	2.01	1.93	0.53	0.69
10	A'	1382	1319	1.09	14.36	0.35	0.52
11	A'	1266	1209	42.63	11.60	0.29	0.45
12	A'	1096	1046	10.03	3.72	0.73	0.84
13	A'	909	867	9.43	1.45	0.29	0.45
14	A'	600	573	16.23	12.00	0.17	0.29
15	A'	513	490	7.34	6.48	0.56	0.72
16	A'	387	369	0.87	3.42	0.72	0.84
17	A'	249	237	0.34	2.85	0.70	0.82
18	A"	1021	975	36.04	0.38	0.75	0.86
19	A"	965	921	45.03	0.38	0.75	0.86
20	A"	945	902	53.13	0.73	0.75	0.86
21	A"	771	736	0.57	21.34	0.75	0.86
22	A"	676	645	1.01	2.31	0.75	0.86
23	A"	408	389	8.06	4.67	0.75	0.86
24	A"	131	125	0.37	3.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.426	1.893
C2	0.000	0.623
C3	1.401	0.186
C4	1.841	-1.085
Cl5	-1.288	-0.725
H6	0.296	2.705
H7	-1.477	2.154
H8	2.117	1.008
H9	2.903	-1.308
H10	1.158	-1.928

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3396	2.5006	3.7432	2.7565	1.0866	1.0828	2.6928	4.6184	4.1360
C2	1.3396		1.4676	2.5116	1.8644	2.1029	2.1270	2.1517	3.4865	2.8011
C3	2.5006	1.4676		1.3451	2.8387	2.7510	3.4864	1.0902	2.1183	2.1272
C4	3.7432	2.5116	1.3451		3.1494	4.0932	4.6369	2.1113	1.0849	1.0845
Cl5	2.7565	1.8644	2.8387	3.1494		3.7783	2.8850	3.8204	4.2308	2.7251
H6	1.0866	2.1029	2.7510	4.0932	3.7783		1.8569	2.4893	4.7855	4.7121
H7	1.0828	2.1270	3.4864	4.6369	2.8850	1.8569		3.7723	5.5827	4.8578
H8	2.6928	2.1517	1.0902	2.1113	3.8204	2.4893	3.7723		2.4456	3.0881
H9	4.6184	3.4865	2.1183	1.0849	4.2308	4.7855	5.5827	2.4456		1.8517
H10	4.1360	2.8011	2.1272	1.0845	2.7251	4.7121	4.8578	3.0881	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.884	C1	C2	Cl5	117.770
C2	C1	H6	119.806	C2	C1	H7	122.464
C2	C3	C4	126.436	C2	C3	H8	113.720
C3	C2	Cl5	116.346	C3	C4	H9	120.947
C3	C4	H10	121.849	C4	C3	H8	119.844
H6	C1	H7	117.730	H9	C4	H10	117.204

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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