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	hartrees
Energy at 0K	-309.697192
Energy at 298.15K	-309.704917
HF Energy	-309.697192
Nuclear repulsion energy	319.835105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3121	15.14
2	A'	3198	3086	18.60
3	A'	3187	3075	39.15
4	A'	3178	3067	12.66
5	A'	3167	3056	0.76
6	A'	3159	3048	11.79
7	A'	3154	3043	4.06
8	A'	3137	3027	17.35
9	A'	1690	1631	9.39
10	A'	1639	1582	0.96
11	A'	1614	1558	2.23
12	A'	1527	1473	8.98
13	A'	1481	1429	3.22
14	A'	1458	1407	6.13
15	A'	1358	1311	0.46
16	A'	1356	1309	2.61
17	A'	1320	1274	2.16
18	A'	1227	1184	1.45
19	A'	1202	1160	0.14
20	A'	1179	1138	0.10
21	A'	1110	1071	3.75
22	A'	1054	1017	0.09
23	A'	1035	998	4.74
24	A'	1006	971	0.03
25	A'	780	753	0.12
26	A'	620	598	0.04
27	A'	548	529	5.12
28	A'	440	424	0.10
29	A'	227	219	0.47
30	A"	1042	1006	13.02
31	A"	990	956	0.02
32	A"	959	926	0.06
33	A"	929	896	5.79
34	A"	925	893	28.15
35	A"	860	830	0.38
36	A"	804	775	26.88
37	A"	715	690	27.44
38	A"	656	634	0.00
39	A"	443	428	5.07
40	A"	406	392	0.17
41	A"	206	199	1.32
42	A"	45	43	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.009	-0.419
C3	-0.690	-1.772
C4	0.645	-2.184
C5	1.658	-1.227
C6	1.336	0.128
C7	-0.276	2.002
C8	-1.470	2.605
H9	-2.052	-0.119
H10	-1.485	-2.511
H11	0.890	-3.241
H12	2.699	-1.534
H13	2.129	0.871
H14	0.615	2.629
H15	-1.547	3.687
H16	-2.408	2.058

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4057	2.4313	2.8181	2.4368	1.4036	1.4686	2.5193	2.1614	3.4107	3.9034	3.4155	2.1515	2.1587	3.4893	2.8360
C2	1.4057		1.3897	2.4184	2.7860	2.4076	2.5296	3.0597	1.0855	2.1450	3.4013	3.8717	3.3928	3.4536	4.1416	2.8452
C3	2.4313	1.3897		1.3969	2.4099	2.7772	3.7963	4.4463	2.1418	1.0858	2.1576	3.3971	3.8641	4.5900	5.5259	4.1978
C4	2.8181	2.4184	1.3969		1.3933	2.4129	4.2858	5.2354	3.3966	2.1553	1.0854	2.1543	3.3963	4.8128	6.2668	5.2263
C5	2.4368	2.7860	2.4099	1.3933		1.3926	3.7634	4.9464	3.8715	3.3952	2.1556	1.0856	2.1502	3.9942	5.8664	5.2266
C6	1.4036	2.4076	2.7772	2.4129	1.3926		2.4716	3.7428	3.3967	3.8629	3.3985	2.1495	1.0869	2.6026	4.5800	4.2115
C7	1.4686	2.5296	3.7963	4.2858	3.7634	2.4716		1.3376	2.7662	4.6718	5.3711	4.6208	2.6576	1.0895	2.1107	2.1320
C8	2.5193	3.0597	4.4463	5.2354	4.9464	3.7428	1.3376		2.7860	5.1162	6.3049	5.8747	3.9948	2.0847	1.0844	1.0854
H9	2.1614	1.0855	2.1418	3.3966	3.8715	3.3967	2.7662	2.7860		2.4579	4.2900	4.9571	4.2966	3.8292	3.8396	2.2063
H10	3.4107	2.1450	1.0858	2.1553	3.3952	3.8629	4.6718	5.1162	2.4579		2.4854	4.2969	4.9498	5.5521	6.1982	4.6613
H11	3.9034	3.4013	2.1576	1.0854	2.1556	3.3985	5.3711	6.3049	4.2900	2.4854		2.4872	4.2948	5.8764	7.3444	6.2418
H12	3.4155	3.8717	3.3971	2.1543	1.0856	2.1495	4.6208	5.8747	4.9571	4.2969	2.4872		2.4717	4.6553	6.7295	6.2433
H13	2.1515	3.3928	3.8641	3.3963	2.1502	1.0869	2.6576	3.9948	4.2966	4.9498	4.2948	2.4717		2.3199	4.6304	4.6891
H14	2.1587	3.4536	4.5900	4.8128	3.9942	2.6026	1.0895	2.0847	3.8292	5.5521	5.8764	4.6553	2.3199		2.4068	3.0755
H15	3.4893	4.1416	5.5259	6.2668	5.8664	4.5800	2.1107	1.0844	3.8396	6.1982	7.3444	6.7295	4.6304	2.4068		1.8420
H16	2.8360	2.8452	4.1978	5.2263	5.2266	4.2115	2.1320	1.0854	2.2063	4.6613	6.2418	6.2433	4.6891	3.0755	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.860	C1	C2	H9	119.809
C1	C6	C5	121.265	C1	C6	H13	118.969
C1	C7	C8	127.668	C1	C7	H14	114.295
C2	C1	C6	117.969	C2	C1	C7	123.289
C2	C3	C4	120.422	C2	C3	H10	119.611
C3	C2	H9	119.331	C3	C4	C5	119.466
C3	C4	H11	120.209	C4	C3	H10	119.967
C4	C5	C6	120.018	C4	C5	H12	120.185
C5	C4	H11	120.324	C5	C6	H13	119.766
C6	C1	C7	118.743	C6	C5	H12	119.797
C7	C8	H15	120.897	C7	C8	H16	122.915
C8	C7	H14	118.037	H15	C8	H16	116.188

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)