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	hartrees
Energy at 0K	-308.593052
Energy at 298.15K
HF Energy	-307.583202
Nuclear repulsion energy	319.519762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3120	11.13
2	A'	3246	3061	12.21
3	A'	3238	3053	27.22
4	A'	3230	3046	9.40
5	A'	3222	3038	1.33
6	A'	3218	3035	0.07
7	A'	3210	3027	9.07
8	A'	3193	3011	12.74
9	A'	1717	1619	3.95
10	A'	1678	1582	1.44
11	A'	1653	1558	2.34
12	A'	1557	1469	11.85
13	A'	1513	1427	3.39
14	A'	1495	1410	5.63
15	A'	1462	1379	3.16
16	A'	1387	1308	2.10
17	A'	1351	1274	1.53
18	A'	1258	1186	2.32
19	A'	1238	1167	0.12
20	A'	1216	1146	0.11
21	A'	1136	1072	3.60
22	A'	1080	1018	0.26
23	A'	1058	997	6.02
24	A'	1022	964	0.51
25	A'	796	751	0.05
26	A'	634	597	0.02
27	A'	560	529	3.49
28	A'	451	426	0.13
29	A'	243	229	0.35
30	A"	1015	957	21.35
31	A"	903	852	41.17
32	A"	888	837	0.02
33	A"	877	827	1.25
34	A"	851	803	0.79
35	A"	820	773	2.23
36	A"	723	682	68.24
37	A"	664	626	1.75
38	A"	461	434	0.97
39	A"	421	397	4.06
40	A"	387	365	0.41
41	A"	196	185	1.89
42	A"	72i	68i	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.561
C2	-1.006	-0.422
C3	-0.678	-1.775
C4	0.660	-2.180
C5	1.669	-1.216
C6	1.339	0.140
C7	-0.288	2.003
C8	-1.498	2.586
H9	-2.053	-0.127
H10	-1.471	-2.520
H11	0.912	-3.238
H12	2.714	-1.518
H13	2.131	0.887
H14	0.592	2.647
H15	-1.594	3.666
H16	-2.426	2.021

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4058	2.4326	2.8193	2.4378	1.4042	1.4705	2.5188	2.1648	3.4140	3.9066	3.4185	2.1560	2.1686	3.4902	2.8315
C2	1.4058		1.3927	2.4222	2.7902	2.4111	2.5283	3.0473	1.0877	2.1493	3.4071	3.8777	3.3988	3.4597	4.1297	2.8258
C3	2.4326	1.3927		1.3983	2.4131	2.7814	3.7982	4.4373	2.1461	1.0876	2.1605	3.4019	3.8706	4.6012	5.5178	4.1795
C4	2.8193	2.4222	1.3983		1.3955	2.4168	4.2890	5.2317	3.4021	2.1581	1.0873	2.1578	3.4017	4.8276	6.2655	5.2130
C5	2.4378	2.7902	2.4131	1.3955		1.3948	3.7671	4.9481	3.8778	3.4001	2.1590	1.0875	2.1533	4.0104	5.8718	5.2200
C6	1.4042	2.4111	2.7814	2.4168	1.3948		2.4742	3.7465	3.4025	3.8691	3.4041	2.1530	1.0891	2.6168	4.5869	4.2094
C7	1.4705	2.5283	3.7982	4.2890	3.7671	2.4742		1.3431	2.7658	4.6749	5.3763	4.6268	2.6641	1.0908	2.1143	2.1377
C8	2.5188	3.0473	4.4373	5.2317	4.9481	3.7465	1.3431		2.7687	5.1056	6.3025	5.8805	4.0070	2.0912	1.0846	1.0857
H9	2.1648	1.0877	2.1461	3.4021	3.8778	3.4025	2.7658	2.7687		2.4626	4.2972	4.9653	4.3049	3.8328	3.8208	2.1806
H10	3.4140	2.1493	1.0876	2.1581	3.4001	3.8691	4.6749	5.1056	2.4626		2.4887	4.3032	4.9582	5.5637	6.1872	4.6406
H11	3.9066	3.4071	2.1605	1.0873	2.1590	3.4041	5.3763	6.3025	4.2972	2.4887		2.4911	4.3015	5.8936	7.3445	6.2290
H12	3.4185	3.8777	3.4019	2.1578	1.0875	2.1530	4.6268	5.8805	4.9653	4.3032	2.4911		2.4747	4.6743	6.7399	6.2404
H13	2.1560	3.3988	3.8706	3.4017	2.1533	1.0891	2.6641	4.0070	4.3049	4.9582	4.3015	2.4747		2.3379	4.6470	4.6959
H14	2.1686	3.4597	4.6012	4.8276	4.0104	2.6168	1.0908	2.0912	3.8328	5.5637	5.8936	4.6743	2.3379		2.4114	3.0820
H15	3.4902	4.1297	5.5178	6.2655	5.8718	4.5869	2.1143	1.0846	3.8208	6.1872	7.3445	6.7399	4.6470	2.4114		1.8433
H16	2.8315	2.8258	4.1795	5.2130	5.2200	4.2094	2.1377	1.0857	2.1806	4.6406	6.2290	6.2404	4.6959	3.0820	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.739	C1	C2	H9	119.954
C1	C6	C5	121.145	C1	C6	H13	119.158
C1	C7	C8	127.017	C1	C7	H14	114.902
C2	C1	C6	118.195	C2	C1	C7	123.033
C2	C3	C4	120.420	C2	C3	H10	119.614
C3	C2	H9	119.307	C3	C4	C5	119.474
C3	C4	H11	120.212	C4	C3	H10	119.966
C4	C5	C6	120.026	C4	C5	H12	120.184
C5	C4	H11	120.314	C5	C6	H13	119.697
C6	C1	C7	118.771	C6	C5	H12	119.790
C7	C8	H15	120.757	C7	C8	H16	122.971
C8	C7	H14	118.081	H15	C8	H16	116.272

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)