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	hartrees
Energy at 0K	-614.717227
Energy at 298.15K
HF Energy	-613.840772
Nuclear repulsion energy	197.081352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3294	3294
2	A'	3287	3287
3	A'	3199	3199
4	A'	3192	3192
5	A'	3185	3185
6	A'	1693	1693
7	A'	1636	1636
8	A'	1463	1463
9	A'	1413	1413
10	A'	1322	1322
11	A'	1251	1251
12	A'	1041	1041
13	A'	913	913
14	A'	646	646
15	A'	521	521
16	A'	382	382
17	A'	245	245
18	A"	1009	1009
19	A"	941	941
20	A"	899	899
21	A"	755	755
22	A"	669	669
23	A"	412	412
24	A"	144	144

Atom	x (Å)	y (Å)
C1	-0.310	1.889
C2	0.000	0.583
C3	1.374	0.074
C4	1.743	-1.216
Cl5	-1.290	-0.599
H6	0.486	2.626
H7	-1.335	2.237
H8	2.130	0.856
H9	2.792	-1.489
H10	1.016	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3423	2.4762	3.7226	2.6741	1.0848	1.0821	2.6494	4.5860	4.1277
C2	1.3423		1.4654	2.5050	1.7497	2.1002	2.1256	2.1472	3.4766	2.7941
C3	2.4762	1.4654		1.3418	2.7477	2.7027	3.4667	1.0878	2.1099	2.1240
C4	3.7226	2.5050	1.3418		3.0951	4.0430	4.6259	2.1084	1.0839	1.0836
Cl5	2.6741	1.7497	2.7477	3.0951		3.6819	2.8368	3.7166	4.1778	2.7085
H6	1.0848	2.1002	2.7027	4.0430	3.6819		1.8614	2.4158	4.7172	4.6763
H7	1.0821	2.1256	3.4667	4.6259	2.8368	1.8614		3.7295	5.5599	4.8630
H8	2.6494	2.1472	1.0878	2.1084	3.7166	2.4158	3.7295		2.4367	3.0843
H9	4.5860	3.4766	2.1099	1.0839	4.1778	4.7172	5.5599	2.4367		1.8538
H10	4.1277	2.7941	2.1240	1.0836	2.7085	4.6763	4.8630	3.0843	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.691	C1	C2	Cl5	119.144
C2	C1	H6	119.459	C2	C1	H7	122.135
C2	C3	C4	126.289	C2	C3	H8	113.666
C3	C2	Cl5	117.165	C3	C4	H9	120.507
C3	C4	H10	121.911	C4	C3	H8	120.045
H6	C1	H7	118.406	H9	C4	H10	117.581

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

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

States and conformations

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