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	hartrees
Energy at 0K	-308.408155
Energy at 298.15K
HF Energy	-307.585292
Nuclear repulsion energy	321.792225

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	-0.216	-0.084
C2	0.004	1.083	-0.117
C3	-1.357	1.314	-0.037
C4	-2.244	0.252	0.067
C5	-1.756	-1.044	0.085
C6	-0.392	-1.274	0.005
C7	1.954	-0.503	-0.147
C8	2.931	0.326	0.192
H9	0.680	1.918	-0.225
H10	-1.730	2.327	-0.068
H11	-3.306	0.435	0.124
H12	-2.437	-1.879	0.159
H13	-0.019	-2.287	0.021
H14	2.213	-1.497	-0.486
H15	3.965	0.030	0.112
H16	2.745	1.319	0.571

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3941	2.4138	2.7960	2.4175	1.3924	1.4744	2.4975	2.1450	3.3882	3.8753	3.3913	2.1404	2.1698	3.4702	2.7903
C2	1.3941		1.3834	2.4037	2.7687	2.3931	2.5135	3.0390	1.0789	2.1348	3.3817	3.8481	3.3736	3.4167	4.1045	2.8358
C3	2.4138	1.3834		1.3874	2.3952	2.7625	3.7786	4.4069	2.1328	1.0796	2.1440	3.3763	3.8429	4.5666	5.4769	4.1474
C4	2.7960	2.4037	1.3874		1.3851	2.3999	4.2700	5.1769	3.3772	2.1419	1.0793	2.1414	3.3764	4.8194	6.2126	5.1266
C5	2.4175	2.7687	2.3952	1.3851		1.3852	3.7559	4.8845	3.8473	3.3749	2.1426	1.0795	2.1370	4.0352	5.8208	5.1071
C6	1.3924	2.3931	2.7625	2.3999	1.3852		2.4737	3.6931	3.3744	3.8420	3.3796	2.1378	1.0804	2.6604	4.5491	4.1093
C7	1.4744	2.5135	3.7786	4.2700	3.7559	2.4737		1.3260	2.7367	4.6461	5.3492	4.6110	2.6651	1.0822	2.0968	2.1125
C8	2.4975	3.0390	4.4069	5.1769	4.8845	3.6931	1.3260		2.7885	5.0792	6.2383	5.8032	3.9451	2.0741	1.0782	1.0789
H9	2.1450	1.0789	2.1328	3.3772	3.8473	3.3744	2.7367	2.7885		2.4494	4.2668	4.9267	4.2699	3.7526	3.8036	2.2928
H10	3.3882	2.1348	1.0796	2.1419	3.3749	3.8420	4.6461	5.0792	2.4494		2.4701	4.2708	4.9224	5.5090	6.1432	4.6316
H11	3.8753	3.3817	2.1440	1.0793	2.1426	3.3796	5.3492	6.2383	4.2668	2.4701		2.4713	4.2689	5.8788	7.2819	6.1317
H12	3.3913	3.8481	3.3763	2.1414	1.0795	2.1378	4.6110	5.8032	4.9267	4.2708	2.4713		2.4560	4.7097	6.6803	6.1032
H13	2.1404	3.3736	3.8429	3.3764	2.1370	1.0804	2.6651	3.9451	4.2699	4.9224	4.2689	2.4560		2.4212	4.6098	4.5773
H14	2.1698	3.4167	4.5666	4.8194	4.0352	2.6604	1.0822	2.0741	3.7526	5.5090	5.8788	4.7097	2.4212		2.4002	3.0552
H15	3.4702	4.1045	5.4769	6.2126	5.8208	4.5491	2.0968	1.0782	3.8036	6.1432	7.2819	6.6803	4.6098	2.4002		1.8329
H16	2.7903	2.8358	4.1474	5.1266	5.1071	4.1093	2.1125	1.0789	2.2928	4.6316	6.1317	6.1032	4.5773	3.0552	1.8329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.701	C1	C2	H9	119.768
C1	C6	C5	120.996	C1	C6	H13	119.361
C1	C7	C8	126.128	C1	C7	H14	115.290
C2	C1	C6	118.377	C2	C1	C7	122.362
C2	C3	C4	120.342	C2	C3	H10	119.664
C3	C2	H9	119.521	C3	C4	C5	119.516
C3	C4	H11	120.211	C4	C3	H10	119.991
C4	C5	C6	120.056	C4	C5	H12	120.146
C5	C4	H11	120.272	C5	C6	H13	119.641
C6	C1	C7	119.260	C6	C5	H12	119.798
C7	C8	H15	121.069	C7	C8	H16	122.568
C8	C7	H14	118.570	H15	C8	H16	116.359

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: CID/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 C6H5CHCH2 (Styrene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)