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	hartrees
Energy at 0K	-49.468211
Energy at 298.15K	-49.475769
HF Energy	-48.518805
Nuclear repulsion energy	159.324540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3123	20.92
2	A	3228	3064	9.98
3	A	3219	3056	30.24
4	A	3207	3045	23.61
5	A	3199	3038	6.24
6	A	3192	3030	1.41
7	A	3183	3022	9.01
8	A	3180	3020	4.45
9	A	1697	1611	4.57
10	A	1663	1579	2.78
11	A	1639	1556	2.81
12	A	1528	1451	10.61
13	A	1496	1420	1.52
14	A	1479	1404	0.67
15	A	1454	1381	9.19
16	A	1353	1285	1.58
17	A	1323	1256	1.09
18	A	1240	1178	2.39
19	A	1207	1146	0.02
20	A	1177	1118	0.09
21	A	1111	1055	6.79
22	A	1055	1002	1.19
23	A	1027	975	44.94
24	A	1024	972	7.50
25	A	1004	954	1.07
26	A	949	901	0.07
27	A	930	883	0.58
28	A	911	865	8.19
29	A	862	818	0.10
30	A	812	771	88.40
31	A	781	741	0.08
32	A	768	730	70.82
33	A	703	667	17.03
34	A	630	598	1.30
35	A	611	580	0.07
36	A	540	512	3.91
37	A	438	416	0.17
38	A	438	415	10.71
39	A	403	383	1.28
40	A	233	221	0.38
41	A	208	198	3.23
42	A	31	30	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.522	-0.228	-0.000
C2	0.022	1.111	-0.000
C3	-1.374	1.355	-0.000
C4	-2.298	0.273	0.000
C5	-1.811	-1.062	0.000
C6	-0.413	-1.307	0.000
C7	1.976	-0.552	-0.000
C8	3.014	0.347	0.000
H9	0.714	1.960	-0.000
H10	-1.743	2.388	-0.000
H11	-3.376	0.468	0.000
H12	-2.513	-1.904	0.000
H13	-0.042	-2.338	0.000
H14	2.221	-1.622	-0.000
H15	4.051	-0.008	0.000
H16	2.858	1.430	0.001

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4299	2.4701	2.8640	2.4779	1.4275	1.4896	2.5571	2.1964	3.4601	3.9599	3.4668	2.1840	2.1973	3.5355	2.8650
C2	1.4299		1.4168	2.4667	2.8431	2.4568	2.5663	3.0878	1.0946	2.1778	3.4584	3.9391	3.4502	3.5081	4.1813	2.8542
C3	2.4701	1.4168		1.4236	2.4563	2.8298	3.8547	4.5017	2.1729	1.0964	2.1902	3.4524	3.9264	4.6674	5.5930	4.2325
C4	2.8640	2.4667	1.4236		1.4200	2.4586	4.3526	5.3120	3.4518	2.1869	1.0960	2.1868	3.4505	4.8996	6.3547	5.2844
C5	2.4779	2.8431	2.4563	1.4200		1.4194	3.8216	5.0265	3.9376	3.4501	2.1882	1.0960	2.1822	4.0708	5.9561	5.2930
C6	1.4275	2.4568	2.8298	2.4586	1.4194		2.5056	3.8050	3.4553	3.9262	3.4536	2.1829	1.0966	2.6528	4.6492	4.2654
C7	1.4896	2.5663	3.8547	4.3526	3.8216	2.5056		1.3730	2.8114	4.7404	5.4485	4.6880	2.6946	1.0976	2.1450	2.1699
C8	2.5571	3.0878	4.5017	5.3120	5.0265	3.8050	1.3730		2.8093	5.1757	6.3909	5.9673	4.0675	2.1228	1.0960	1.0945
H9	2.1964	1.0946	2.1729	3.4518	3.9376	3.4553	2.8114	2.8093		2.4932	4.3532	5.0336	4.3639	3.8862	3.8741	2.2091
H10	3.4601	2.1778	1.0964	2.1869	3.4501	3.9262	4.7404	5.1757	2.4932		2.5206	4.3600	5.0228	5.6380	6.2691	4.6994
H11	3.9599	3.4584	2.1902	1.0960	2.1882	3.4536	5.4485	6.3909	4.3532	2.5206		2.5239	4.3583	5.9744	7.4421	6.3082
H12	3.4668	3.9391	3.4524	2.1868	1.0960	2.1829	4.6880	5.9673	5.0336	4.3600	2.5239		2.5093	4.7420	6.8320	6.3218
H13	2.1840	3.4502	3.9264	3.4505	2.1822	1.0966	2.6946	4.0675	4.3639	5.0228	4.3583	2.5093		2.3728	4.7094	4.7551
H14	2.1973	3.5081	4.6674	4.8996	4.0708	2.6528	1.0976	2.1228	3.8862	5.6380	5.9744	4.7420	2.3728		2.4404	3.1184
H15	3.5355	4.1813	5.5930	6.3547	5.9561	4.6492	2.1450	1.0960	3.8741	6.2691	7.4421	6.8320	4.7094	2.4404		1.8682
H16	2.8650	2.8542	4.2325	5.2844	5.2930	4.2654	2.1699	1.0945	2.2091	4.6994	6.3082	6.3218	4.7551	3.1184	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.389	C1	C2	H9	120.344
C1	C6	C5	121.001	C1	C6	H13	119.245
C1	C7	C8	126.532	C1	C7	H14	115.437
C2	C1	C6	118.587	C2	C1	C7	123.033
C2	C3	C4	120.563	C2	C3	H10	119.582
C3	C2	H9	119.267	C3	C4	C5	119.493
C3	C4	H11	120.198	C4	C3	H10	119.855
C4	C5	C6	119.967	C4	C5	H12	120.172
C5	C4	H11	120.309	C5	C6	H13	119.754
C6	C1	C7	118.379	C6	C5	H12	119.861
C7	C8	H15	120.212	C7	C8	H16	122.743
C8	C7	H14	118.031	H15	C8	H16	117.045

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)