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	hartrees
Energy at 0K	-614.843057
Energy at 298.15K
HF Energy	-613.912655
Nuclear repulsion energy	198.930503

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'	3312	3144	0.59	51.32	0.74	0.85
2	A'	3305	3138	1.85	59.91	0.65	0.79
3	A'	3226	3063	3.52	199.80	0.14	0.24
4	A'	3219	3057	0.63	62.02	0.15	0.27
5	A'	3208	3045	1.43	25.18	0.64	0.78
6	A'	1711	1625	3.95	124.72	0.25	0.40
7	A'	1649	1565	32.49	3.77	0.26	0.41
8	A'	1474	1399	1.47	37.42	0.45	0.62
9	A'	1422	1350	6.32	2.72	0.46	0.63
10	A'	1324	1257	0.02	20.74	0.28	0.44
11	A'	1266	1202	42.77	9.44	0.47	0.64
12	A'	1043	990	4.57	3.58	0.58	0.74
13	A'	922	875	7.39	0.28	0.73	0.85
14	A'	660	626	18.11	8.97	0.12	0.21
15	A'	530	503	0.67	4.72	0.53	0.70
16	A'	387	368	1.78	2.90	0.75	0.86
17	A'	250	237	0.05	1.87	0.69	0.81
18	A"	1035	983	21.30	0.72	0.75	0.86
19	A"	969	920	34.65	1.48	0.75	0.86
20	A"	926	879	41.62	1.50	0.75	0.86
21	A"	784	744	0.80	3.95	0.75	0.86
22	A"	689	654	0.02	0.30	0.75	0.86
23	A"	433	411	7.98	1.12	0.75	0.86
24	A"	159	151	0.30	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.306	1.876
C2	0.000	0.578
C3	1.360	0.077
C4	1.720	-1.206
Cl5	-1.275	-0.597
H6	0.490	2.600
H7	-1.324	2.217
H8	2.116	0.846
H9	2.761	-1.480
H10	0.985	-1.990

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3339	2.4515	3.6882	2.6559	1.0764	1.0738	2.6319	4.5459	4.0755
C2	1.3339		1.4489	2.4779	1.7334	2.0813	2.1074	2.1330	3.4429	2.7498
C3	2.4515	1.4489		1.3328	2.7196	2.6687	3.4325	1.0782	2.0945	2.1009
C4	3.6882	2.4779	1.3328		3.0566	4.0000	4.5810	2.0895	1.0756	1.0752
Cl5	2.6559	1.7334	2.7196	3.0566		3.6521	2.8144	3.6851	4.1308	2.6544
H6	1.0764	2.0813	2.6687	4.0000	3.6521		1.8544	2.3920	4.6694	4.6167
H7	1.0738	2.1074	3.4325	4.5810	2.8144	1.8544		3.7034	5.5093	4.7988
H8	2.6319	2.1330	1.0782	2.0895	3.6851	2.3920	3.7034		2.4135	3.0531
H9	4.5459	3.4429	2.0945	1.0756	4.1308	4.6694	5.5093	2.4135		1.8475
H10	4.0755	2.7498	2.1009	1.0752	2.6544	4.6167	4.7988	3.0531	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.459	C1	C2	Cl5	119.390
C2	C1	H6	119.037	C2	C1	H7	121.785
C2	C3	C4	125.894	C2	C3	H8	114.337
C3	C2	Cl5	117.151	C3	C4	H9	120.468
C3	C4	H10	121.123	C4	C3	H8	119.769
H6	C1	H7	119.178	H9	C4	H10	118.409

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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