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	hartrees
Energy at 0K	-308.647169
Energy at 298.15K
HF Energy	-307.582988
Nuclear repulsion energy	319.340236

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-0.220	-0.090
C2	0.008	1.090	-0.126
C3	-1.364	1.326	-0.040
C4	-2.258	0.257	0.071
C5	-1.769	-1.051	0.091
C6	-0.395	-1.285	0.006
C7	1.964	-0.508	-0.158
C8	2.947	0.329	0.207
H9	0.692	1.930	-0.242
H10	-1.738	2.348	-0.072
H11	-3.330	0.443	0.134
H12	-2.458	-1.892	0.171
H13	-0.019	-2.308	0.024
H14	2.231	-1.503	-0.521
H15	3.992	0.041	0.124
H16	2.749	1.321	0.611

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4048	2.4324	2.8173	2.4360	1.4033	1.4806	2.5125	2.1625	3.4158	3.9063	3.4189	2.1581	2.1867	3.4951	2.8044
C2	1.4048		1.3947	2.4230	2.7911	2.4128	2.5263	3.0540	1.0890	2.1531	3.4098	3.8804	3.4019	3.4384	4.1276	2.8478
C3	2.4324	1.3947		1.3983	2.4146	2.7850	3.8018	4.4314	2.1522	1.0894	2.1619	3.4045	3.8754	4.5996	5.5105	4.1642
C4	2.8173	2.4230	1.3983		1.3964	2.4192	4.2975	5.2077	3.4061	2.1599	1.0890	2.1597	3.4053	4.8582	6.2546	5.1478
C5	2.4360	2.7911	2.4146	1.3964		1.3962	3.7809	4.9155	3.8798	3.4032	2.1607	1.0893	2.1559	4.0718	5.8641	5.1295
C6	1.4033	2.4128	2.7850	2.4192	1.3962		2.4896	3.7174	3.4026	3.8743	3.4077	2.1558	1.0904	2.6874	4.5851	4.1286
C7	1.4806	2.5263	3.8018	4.2975	3.7809	2.4896		1.3421	2.7512	4.6772	5.3865	4.6447	2.6847	1.0922	2.1199	2.1338
C8	2.5125	3.0540	4.4314	5.2077	4.9155	3.7174	1.3421		2.8013	5.1094	6.2781	5.8432	3.9738	2.0983	1.0876	1.0885
H9	2.1625	1.0890	2.1522	3.4061	3.8798	3.4026	2.7512	2.8013		2.4720	4.3041	4.9690	4.3055	3.7724	3.8200	2.3086
H10	3.4158	2.1531	1.0894	2.1599	3.4032	3.8743	4.6772	5.1094	2.4720		2.4908	4.3070	4.9647	5.5489	6.1808	4.6541
H11	3.9063	3.4098	2.1619	1.0890	2.1607	3.4077	5.3865	6.2781	4.3041	2.4908		2.4922	4.3059	5.9275	7.3329	6.1604
H12	3.4189	3.8804	3.4045	2.1597	1.0893	2.1558	4.6447	5.8432	4.9690	4.3070	2.4922		2.4781	4.7550	6.7332	6.1338
H13	2.1581	3.4019	3.8754	3.4053	2.1559	1.0904	2.6847	3.9738	4.3055	4.9647	4.3059	2.4781		2.4510	4.6498	4.6023
H14	2.1867	3.4384	4.5996	4.8582	4.0718	2.6874	1.0922	2.0983	3.7724	5.5489	5.9275	4.7550	2.4510		2.4296	3.0865
H15	3.4951	4.1276	5.5105	6.2546	5.8641	4.5851	2.1199	1.0876	3.8200	6.1808	7.3329	6.7332	4.6498	2.4296		1.8496
H16	2.8044	2.8478	4.1642	5.1478	5.1295	4.1286	2.1338	1.0885	2.3086	4.6541	6.1604	6.1338	4.6023	3.0865	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.654	C1	C2	H9	119.722
C1	C6	C5	120.949	C1	C6	H13	119.332
C1	C7	C8	125.698	C1	C7	H14	115.574
C2	C1	C6	118.458	C2	C1	C7	122.198
C2	C3	C4	120.338	C2	C3	H10	119.664
C3	C2	H9	119.613	C3	C4	C5	119.532
C3	C4	H11	120.205	C4	C3	H10	119.994
C4	C5	C6	120.055	C4	C5	H12	120.142
C5	C4	H11	120.261	C5	C6	H13	119.716
C6	C1	C7	119.343	C6	C5	H12	119.802
C7	C8	H15	121.141	C7	C8	H16	122.439
C8	C7	H14	118.715	H15	C8	H16	116.416

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)