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	hartrees
Energy at 0K	-614.538169
Energy at 298.15K
HF Energy	-613.832879
Nuclear repulsion energy	197.489191

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'	3360	3156	1.96	51.90	0.75	0.86
2	A'	3356	3152	3.49	66.44	0.68	0.81
3	A'	3255	3057	3.67	183.43	0.13	0.24
4	A'	3250	3052	1.24	79.85	0.14	0.24
5	A'	3239	3042	3.64	24.14	0.73	0.84
6	A'	1720	1616	5.08	150.68	0.20	0.33
7	A'	1658	1557	32.65	5.18	0.28	0.44
8	A'	1496	1405	0.59	52.45	0.40	0.57
9	A'	1442	1354	2.96	3.26	0.46	0.63
10	A'	1342	1261	0.02	25.62	0.24	0.39
11	A'	1281	1203	47.10	11.73	0.57	0.73
12	A'	1059	995	5.60	3.55	0.59	0.75
13	A'	932	876	8.35	0.63	0.75	0.86
14	A'	660	620	19.25	9.60	0.09	0.16
15	A'	536	503	0.72	5.17	0.55	0.71
16	A'	396	372	1.21	3.51	0.74	0.85
17	A'	251	236	0.07	2.37	0.69	0.82
18	A"	1004	943	31.47	0.11	0.75	0.86
19	A"	908	853	42.06	4.13	0.75	0.86
20	A"	861	809	50.80	4.38	0.75	0.86
21	A"	735	690	2.26	3.54	0.75	0.86
22	A"	648	609	0.73	1.15	0.75	0.86
23	A"	374	351	8.17	0.29	0.75	0.86
24	A"	109	102	0.48	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.292	1.889
C2	0.000	0.577
C3	1.368	0.067
C4	1.734	-1.225
Cl5	-1.293	-0.590
H6	0.513	2.611
H7	-1.308	2.249
H8	2.129	0.839
H9	2.779	-1.496
H10	1.006	-2.023

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3441	2.4646	3.7151	2.6738	1.0802	1.0782	2.6390	4.5701	4.1215
C2	1.3441		1.4599	2.5009	1.7417	2.0971	2.1227	2.1453	3.4668	2.7877
C3	2.4646	1.4599		1.3430	2.7405	2.6837	3.4528	1.0843	2.1055	2.1205
C4	3.7151	2.5009	1.3430		3.0925	4.0257	4.6177	2.1016	1.0794	1.0793
Cl5	2.6738	1.7417	2.7405	3.0925		3.6746	2.8390	3.7084	4.1710	2.7089
H6	1.0802	2.0971	2.6837	4.0257	3.6746		1.8561	2.3987	4.6904	4.6595
H7	1.0782	2.1227	3.4528	4.6177	2.8390	1.8561		3.7154	5.5431	4.8582
H8	2.6390	2.1453	1.0843	2.1016	3.7084	2.3987	3.7154		2.4234	3.0738
H9	4.5701	3.4668	2.1055	1.0794	4.1710	4.6904	5.5431	2.4234		1.8488
H10	4.1215	2.7877	2.1205	1.0793	2.7089	4.6595	4.8582	3.0738	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.985	C1	C2	Cl5	119.547
C2	C1	H6	119.371	C2	C1	H7	122.019
C2	C3	C4	126.268	C2	C3	H8	114.158
C3	C2	Cl5	117.468	C3	C4	H9	120.339
C3	C4	H10	121.812	C4	C3	H8	119.575
H6	C1	H7	118.610	H9	C4	H10	117.849

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

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

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/6-31+G**

States and conformations

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