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	hartrees
Energy at 0K	-615.243666
Energy at 298.15K
HF Energy	-615.022087
Nuclear repulsion energy	196.941054

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'	3309	3138	2.34	64.67	0.73	0.85
2	A'	3302	3132	5.70	67.96	0.69	0.81
3	A'	3216	3050	3.67	161.64	0.12	0.22
4	A'	3213	3047	1.67	69.83	0.15	0.27
5	A'	3196	3031	4.93	29.72	0.62	0.76
6	A'	1727	1638	4.47	172.87	0.28	0.43
7	A'	1670	1584	27.44	7.62	0.30	0.46
8	A'	1491	1414	0.64	60.51	0.40	0.57
9	A'	1441	1366	4.33	4.29	0.41	0.58
10	A'	1346	1277	0.30	27.52	0.36	0.53
11	A'	1266	1201	48.56	13.22	0.43	0.60
12	A'	1059	1004	7.19	4.39	0.61	0.76
13	A'	922	874	9.04	0.46	0.43	0.60
14	A'	642	609	23.94	12.16	0.14	0.24
15	A'	532	504	1.58	5.44	0.62	0.77
16	A'	394	373	1.53	3.68	0.75	0.86
17	A'	250	237	0.12	2.50	0.70	0.82
18	A"	1018	965	21.29	0.59	0.75	0.86
19	A"	947	898	34.79	1.24	0.75	0.86
20	A"	899	853	48.55	1.33	0.75	0.86
21	A"	764	725	0.73	16.21	0.75	0.86
22	A"	674	639	0.31	2.39	0.75	0.86
23	A"	418	396	4.88	4.75	0.75	0.86
24	A"	147	139	0.24	2.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.314	1.885
C2	0.000	0.583
C3	1.372	0.080
C4	1.756	-1.202
Cl5	-1.294	-0.607
H6	0.477	2.627
H7	-1.338	2.233
H8	2.123	0.867
H9	2.807	-1.463
H10	1.042	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3391	2.4692	3.7162	2.6778	1.0841	1.0818	2.6410	4.5770	4.1299
C2	1.3391		1.4610	2.5037	1.7580	2.0985	2.1244	2.1420	3.4738	2.8003
C3	2.4692	1.4610		1.3384	2.7528	2.6990	3.4608	1.0875	2.1077	2.1224
C4	3.7162	2.5037	1.3384		3.1070	4.0364	4.6228	2.1008	1.0834	1.0830
Cl5	2.6778	1.7580	2.7528	3.1070		3.6869	2.8409	3.7212	4.1893	2.7278
H6	1.0841	2.0985	2.6990	4.0364	3.6869		1.8568	2.4100	4.7071	4.6772
H7	1.0818	2.1244	3.4608	4.6228	2.8409	1.8568		3.7210	5.5538	4.8705
H8	2.6410	2.1420	1.0875	2.1008	3.7212	2.4100	3.7210		2.4281	3.0790
H9	4.5770	3.4738	2.1077	1.0834	4.1893	4.7071	5.5538	2.4281		1.8499
H10	4.1299	2.8003	2.1224	1.0830	2.7278	4.6772	4.8705	3.0790	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.675	C1	C2	Cl5	119.064
C2	C1	H6	119.630	C2	C1	H7	122.345
C2	C3	C4	126.797	C2	C3	H8	113.572
C3	C2	Cl5	117.261	C3	C4	H9	120.628
C3	C4	H10	122.095	C4	C3	H8	119.631
H6	C1	H7	118.024	H9	C4	H10	117.277

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

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