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	hartrees
Energy at 0K	-308.711738
Energy at 298.15K
HF Energy	-307.598123
Nuclear repulsion energy	319.717424

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-0.221	-0.091
C2	0.009	1.090	-0.127
C3	-1.362	1.325	-0.040
C4	-2.257	0.257	0.072
C5	-1.768	-1.051	0.092
C6	-0.395	-1.285	0.006
C7	1.964	-0.508	-0.160
C8	2.944	0.330	0.209
H9	0.690	1.923	-0.243
H10	-1.735	2.342	-0.072
H11	-3.321	0.442	0.135
H12	-2.453	-1.886	0.171
H13	-0.020	-2.302	0.023
H14	2.230	-1.497	-0.521
H15	3.983	0.044	0.126
H16	2.740	1.314	0.612

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4044	2.4314	2.8156	2.4348	1.4029	1.4800	2.5098	2.1566	3.4091	3.8983	3.4121	2.1521	2.1818	3.4867	2.7939
C2	1.4044		1.3942	2.4220	2.7905	2.4125	2.5249	3.0504	1.0828	2.1477	3.4028	3.8734	3.3953	3.4318	4.1176	2.8385
C3	2.4314	1.3942		1.3978	2.4141	2.7844	3.7999	4.4269	2.1473	1.0830	2.1560	3.3979	3.8685	4.5936	5.4998	4.1541
C4	2.8156	2.4220	1.3978		1.3960	2.4182	4.2953	5.2028	3.3998	2.1540	1.0827	2.1538	3.3989	4.8533	6.2439	5.1359
C5	2.4348	2.7905	2.4141	1.3960		1.3957	3.7794	4.9114	3.8730	3.3966	2.1549	1.0829	2.1508	4.0691	5.8548	5.1173
C6	1.4029	2.4125	2.7844	2.4182	1.3957		2.4888	3.7144	3.3961	3.8673	3.4007	2.1503	1.0841	2.6854	4.5771	4.1171
C7	1.4800	2.5249	3.7999	4.2953	3.7794	2.4888		1.3412	2.7463	4.6702	5.3780	4.6384	2.6810	1.0860	2.1132	2.1253
C8	2.5098	3.0504	4.4269	5.2028	4.9114	3.7144	1.3412		2.7973	5.1010	6.2668	5.8341	3.9683	2.0930	1.0813	1.0823
H9	2.1566	1.0828	2.1473	3.3998	3.8730	3.3961	2.7463	2.7973		2.4667	4.2927	4.9558	4.2932	3.7614	3.8100	2.3034
H10	3.4091	2.1477	1.0830	2.1540	3.3966	3.8673	4.6702	5.1010	2.4667		2.4835	4.2950	4.9514	5.5369	6.1661	4.6426
H11	3.8983	3.4028	2.1560	1.0827	2.1549	3.4007	5.3780	6.2668	4.2927	2.4835		2.4850	4.2945	5.9166	7.3157	6.1426
H12	3.4121	3.8734	3.3979	2.1538	1.0829	2.1503	4.6384	5.8341	4.9558	4.2950	2.4850		2.4726	4.7496	6.7196	6.1157
H13	2.1521	3.3953	3.8685	3.3989	2.1508	1.0841	2.6810	3.9683	4.2932	4.9514	4.2945	2.4726		2.4509	4.6415	4.5872
H14	2.1818	3.4318	4.5936	4.8533	4.0691	2.6854	1.0860	2.0930	3.7614	5.5369	5.9166	4.7496	2.4509		2.4226	3.0732
H15	3.4867	4.1176	5.4998	6.2439	5.8548	4.5771	2.1132	1.0813	3.8100	6.1661	7.3157	6.7196	4.6415	2.4226		1.8421
H16	2.7939	2.8385	4.1541	5.1359	5.1173	4.1171	2.1253	1.0823	2.3034	4.6426	6.1426	6.1157	4.5872	3.0732	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.632	C1	C2	H9	119.686
C1	C6	C5	120.926	C1	C6	H13	119.295
C1	C7	C8	125.579	C1	C7	H14	115.625
C2	C1	C6	118.494	C2	C1	C7	122.151
C2	C3	C4	120.327	C2	C3	H10	119.688
C3	C2	H9	119.673	C3	C4	C5	119.560
C3	C4	H11	120.189	C4	C3	H10	119.980
C4	C5	C6	120.047	C4	C5	H12	120.130
C5	C4	H11	120.249	C5	C6	H13	119.776
C6	C1	C7	119.353	C6	C5	H12	119.823
C7	C8	H15	121.081	C7	C8	H16	122.191
C8	C7	H14	118.779	H15	C8	H16	116.725

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)