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	hartrees
Energy at 0K	-614.525394
Energy at 298.15K
HF Energy	-613.826977
Nuclear repulsion energy	197.642296

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'	3369	3148	2.10	51.95	0.75	0.85
2	A'	3365	3144	4.19	61.72	0.69	0.82
3	A'	3264	3050	3.37	161.83	0.12	0.22
4	A'	3259	3045	1.05	64.01	0.13	0.23
5	A'	3247	3034	3.72	22.07	0.71	0.83
6	A'	1737	1623	3.98	73.75	0.29	0.45
7	A'	1673	1564	22.74	1.81	0.36	0.53
8	A'	1503	1404	0.64	42.87	0.42	0.59
9	A'	1449	1354	3.46	2.46	0.45	0.62
10	A'	1348	1259	0.17	15.56	0.37	0.54
11	A'	1287	1202	43.66	10.97	0.46	0.63
12	A'	1063	993	5.49	3.35	0.64	0.78
13	A'	935	874	7.31	0.31	0.49	0.66
14	A'	661	618	18.99	8.31	0.15	0.25
15	A'	537	502	0.78	3.94	0.62	0.77
16	A'	397	371	1.45	2.88	0.75	0.86
17	A'	254	237	0.06	2.01	0.70	0.82
18	A"	1019	952	24.43	0.20	0.75	0.86
19	A"	931	870	31.77	0.19	0.75	0.86
20	A"	885	827	43.30	0.26	0.75	0.86
21	A"	761	711	0.88	14.76	0.75	0.86
22	A"	673	629	0.42	2.12	0.75	0.86
23	A"	415	388	4.75	4.05	0.75	0.86
24	A"	137	128	0.20	2.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.295	1.885
C2	0.000	0.577
C3	1.368	0.070
C4	1.735	-1.218
Cl5	-1.292	-0.593
H6	0.505	2.610
H7	-1.312	2.242
H8	2.127	0.844
H9	2.780	-1.489
H10	1.010	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3411	2.4622	3.7089	2.6709	1.0794	1.0774	2.6366	4.5654	4.1136
C2	1.3411		1.4592	2.4970	1.7428	2.0944	2.1196	2.1435	3.4635	2.7827
C3	2.4622	1.4592		1.3395	2.7412	2.6825	3.4497	1.0836	2.1032	2.1165
C4	3.7089	2.4970	1.3395		3.0911	4.0209	4.6108	2.0987	1.0787	1.0785
Cl5	2.6709	1.7428	2.7412	3.0911		3.6721	2.8347	3.7081	4.1688	2.7058
H6	1.0794	2.0944	2.6825	4.0209	3.6721		1.8538	2.3978	4.6879	4.6531
H7	1.0774	2.1196	3.4497	4.6108	2.8347	1.8538		3.7122	5.5374	4.8496
H8	2.6366	2.1435	1.0836	2.0987	3.7081	2.3978	3.7122		2.4226	3.0701
H9	4.5654	3.4635	2.1032	1.0787	4.1688	4.6879	5.5374	2.4226		1.8466
H10	4.1136	2.7827	2.1165	1.0785	2.7058	4.6531	4.8496	3.0701	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.059	C1	C2	Cl5	119.449
C2	C1	H6	119.436	C2	C1	H7	122.043
C2	C3	C4	126.253	C2	C3	H8	114.098
C3	C2	Cl5	117.492	C3	C4	H9	120.469
C3	C4	H10	121.784	C4	C3	H8	119.649
H6	C1	H7	118.521	H9	C4	H10	117.747

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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