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	hartrees
Energy at 0K	-614.630728
Energy at 298.15K
HF Energy	-613.841155
Nuclear repulsion energy	197.981537

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'	3334	3149	0.39	49.83	0.74	0.85
2	A'	3328	3143	1.54	53.38	0.67	0.81
3	A'	3230	3051	2.32	159.99	0.13	0.23
4	A'	3224	3045	1.83	60.56	0.14	0.24
5	A'	3217	3038	1.11	19.95	0.65	0.79
6	A'	1704	1610	3.77	86.12	0.28	0.44
7	A'	1641	1550	23.42	1.69	0.35	0.52
8	A'	1468	1386	1.07	37.53	0.42	0.59
9	A'	1420	1341	6.92	1.98	0.49	0.66
10	A'	1326	1252	0.09	16.30	0.35	0.52
11	A'	1259	1189	43.31	9.13	0.46	0.63
12	A'	1042	984	5.80	3.08	0.64	0.78
13	A'	923	872	7.72	0.22	0.61	0.76
14	A'	659	623	18.93	9.16	0.10	0.18
15	A'	527	497	0.62	4.13	0.55	0.71
16	A'	386	365	1.75	2.52	0.75	0.86
17	A'	249	235	0.06	1.82	0.68	0.81
18	A"	1028	971	17.58	0.25	0.75	0.86
19	A"	953	900	29.06	0.48	0.75	0.86
20	A"	906	856	40.40	0.51	0.75	0.86
21	A"	774	731	0.95	8.90	0.75	0.86
22	A"	682	644	0.16	1.12	0.75	0.86
23	A"	420	396	4.78	2.99	0.75	0.86
24	A"	149	141	0.23	1.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.309	1.883
C2	0.000	0.579
C3	1.367	0.074
C4	1.731	-1.214
Cl5	-1.282	-0.596
H6	0.488	2.615
H7	-1.333	2.229
H8	2.124	0.852
H9	2.778	-1.487
H10	1.001	-2.011

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3398	2.4660	3.7084	2.6627	1.0825	1.0801	2.6428	4.5700	4.1081
C2	1.3398		1.4570	2.4924	1.7390	2.0931	2.1206	2.1416	3.4620	2.7767
C3	2.4660	1.4570		1.3381	2.7317	2.6883	3.4539	1.0861	2.1041	2.1165
C4	3.7084	2.4924	1.3381		3.0757	4.0250	4.6085	2.1028	1.0817	1.0814
Cl5	2.6627	1.7390	2.7317	3.0757		3.6662	2.8254	3.7009	4.1562	2.6853
H6	1.0825	2.0931	2.6883	4.0250	3.6662		1.8613	2.4046	4.6972	4.6538
H7	1.0801	2.1206	3.4539	4.6085	2.8254	1.8613		3.7208	5.5409	4.8394
H8	2.6428	2.1416	1.0861	2.1028	3.7009	2.4046	3.7208		2.4285	3.0755
H9	4.5700	3.4620	2.1041	1.0817	4.1562	4.6972	5.5409	2.4285		1.8530
H10	4.1081	2.7767	2.1165	1.0814	2.6853	4.6538	4.8394	3.0755	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.650	C1	C2	Cl5	119.170
C2	C1	H6	119.183	C2	C1	H7	122.038
C2	C3	C4	126.117	C2	C3	H8	113.926
C3	C2	Cl5	117.181	C3	C4	H9	120.438
C3	C4	H10	121.675	C4	C3	H8	119.957
H6	C1	H7	118.779	H9	C4	H10	117.887

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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