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	hartrees
Energy at 0K	-309.660922
Energy at 298.15K	-309.668667
Nuclear repulsion energy	319.523543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3121	14.92
2	A'	3208	3082	14.92
3	A'	3199	3074	35.32
4	A'	3191	3066	16.48
5	A'	3181	3056	0.23
6	A'	3174	3050	8.41
7	A'	3166	3042	3.03
8	A'	3147	3023	16.18
9	A'	1710	1643	9.17
10	A'	1660	1595	1.15
11	A'	1633	1569	2.56
12	A'	1541	1481	8.96
13	A'	1494	1436	4.15
14	A'	1463	1406	4.51
15	A'	1369	1315	1.41
16	A'	1362	1308	1.54
17	A'	1328	1276	2.51
18	A'	1234	1186	1.85
19	A'	1211	1164	0.09
20	A'	1188	1141	0.14
21	A'	1118	1074	3.78
22	A'	1063	1021	0.10
23	A'	1044	1003	5.35
24	A'	1015	975	0.02
25	A'	789	758	0.18
26	A'	634	609	0.02
27	A'	560	538	5.00
28	A'	449	431	0.09
29	A'	237	228	0.45
30	A"	1036	995	12.78
31	A"	996	957	0.12
32	A"	970	932	0.01
33	A"	927	890	4.36
34	A"	923	887	33.74
35	A"	854	821	0.31
36	A"	800	768	27.66
37	A"	714	686	27.82
38	A"	655	630	0.00
39	A"	449	431	4.61
40	A"	413	397	0.23
41	A"	207	199	1.29
42	A"	34	33	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.560
C2	-1.009	-0.421
C3	-0.688	-1.775
C4	0.648	-2.186
C5	1.661	-1.227
C6	1.338	0.129
C7	-0.280	2.005
C8	-1.476	2.607
H9	-2.052	-0.122
H10	-1.483	-2.515
H11	0.895	-3.243
H12	2.703	-1.533
H13	2.131	0.872
H14	0.608	2.636
H15	-1.553	3.689
H16	-2.413	2.058

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4072	2.4343	2.8215	2.4397	1.4053	1.4719	2.5235	2.1629	3.4141	3.9075	3.4189	2.1539	2.1632	3.4934	2.8399
C2	1.4072		1.3912	2.4208	2.7885	2.4099	2.5331	3.0641	1.0856	2.1469	3.4043	3.8747	3.3957	3.4584	4.1462	2.8492
C3	2.4343	1.3912		1.3982	2.4120	2.7800	3.8018	4.4522	2.1428	1.0863	2.1593	3.3996	3.8671	4.5974	5.5321	4.2031
C4	2.8215	2.4208	1.3982		1.3946	2.4154	4.2926	5.2426	3.3988	2.1568	1.0859	2.1557	3.3985	4.8221	6.2741	5.2328
C5	2.4397	2.7885	2.4120	1.3946		1.3940	3.7702	4.9537	3.8741	3.3977	2.1571	1.0862	2.1510	4.0039	5.8736	5.2331
C6	1.4053	2.4099	2.7800	2.4154	1.3940		2.4773	3.7491	3.3993	3.8662	3.4015	2.1513	1.0871	2.6110	4.5861	4.2173
C7	1.4719	2.5331	3.8018	4.2926	3.7702	2.4773		1.3385	2.7689	4.6773	5.3785	4.6282	2.6644	1.0897	2.1111	2.1329
C8	2.5235	3.0641	4.4522	5.2426	4.9537	3.7491	1.3385		2.7899	5.1221	6.3127	5.8827	4.0026	2.0840	1.0848	1.0858
H9	2.1629	1.0856	2.1428	3.3988	3.8741	3.3993	2.7689	2.7899		2.4592	4.2927	4.9603	4.3002	3.8324	3.8441	2.2102
H10	3.4141	2.1469	1.0863	2.1568	3.3977	3.8662	4.6773	5.1221	2.4592		2.4872	4.2997	4.9534	5.5593	6.2045	4.6666
H11	3.9075	3.4043	2.1593	1.0859	2.1571	3.4015	5.3785	6.3127	4.2927	2.4872		2.4887	4.2972	5.8865	7.3522	6.2488
H12	3.4189	3.8747	3.3996	2.1557	1.0862	2.1513	4.6282	5.8827	4.9603	4.2997	2.4887		2.4725	4.6662	6.7373	6.2505
H13	2.1539	3.3957	3.8671	3.3985	2.1510	1.0871	2.6644	4.0026	4.3002	4.9534	4.2972	2.4725		2.3306	4.6381	4.6960
H14	2.1632	3.4584	4.5974	4.8221	4.0039	2.6110	1.0897	2.0840	3.8324	5.5593	5.8865	4.6662	2.3306		2.4043	3.0754
H15	3.4934	4.1462	5.5321	6.2741	5.8736	4.5861	2.1111	1.0848	3.8441	6.2045	7.3522	6.7373	4.6381	2.4043		1.8434
H16	2.8399	2.8492	4.2031	5.2328	5.2331	4.2173	2.1329	1.0858	2.2102	4.6666	6.2488	6.2505	4.6960	3.0754	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.887	C1	C2	H9	119.820
C1	C6	C5	121.275	C1	C6	H13	119.021
C1	C7	C8	127.713	C1	C7	H14	114.408
C2	C1	C6	117.926	C2	C1	C7	123.231
C2	C3	C4	120.420	C2	C3	H10	119.621
C3	C2	H9	119.292	C3	C4	C5	119.461
C3	C4	H11	120.218	C4	C3	H10	119.960
C4	C5	C6	120.031	C4	C5	H12	120.169
C5	C4	H11	120.320	C5	C6	H13	119.704
C6	C1	C7	118.843	C6	C5	H12	119.800
C7	C8	H15	120.837	C7	C8	H16	122.898
C8	C7	H14	117.879	H15	C8	H16	116.265

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.132
2	C	-0.120
3	C	-0.087
4	C	-0.086
5	C	-0.084
6	C	-0.136
7	C	-0.069
8	C	-0.252
9	H	0.081
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.083
14	H	0.082
15	H	0.101
16	H	0.096

	x	y	z
x	14.475	-2.708	0.000
y	-2.708	17.707	0.000
z	0.000	0.000	4.164

<r²>	277.535
(<r²>)^1/2	16.659

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)