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	hartrees
Energy at 0K	-309.648272
Energy at 298.15K	-309.656001
HF Energy	-309.648272
Nuclear repulsion energy	319.444461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3121	16.42
2	A'	3211	3084	16.06
3	A'	3203	3075	39.36
4	A'	3194	3067	19.43
5	A'	3184	3058	0.26
6	A'	3177	3051	9.16
7	A'	3173	3047	3.37
8	A'	3149	3024	16.78
9	A'	1714	1646	9.00
10	A'	1663	1597	1.10
11	A'	1636	1571	2.53
12	A'	1548	1486	8.84
13	A'	1501	1441	3.65
14	A'	1472	1414	4.74
15	A'	1377	1322	2.00
16	A'	1366	1311	0.78
17	A'	1334	1281	2.64
18	A'	1238	1188	1.80
19	A'	1218	1169	0.07
20	A'	1193	1146	0.13
21	A'	1122	1077	3.59
22	A'	1066	1024	0.17
23	A'	1047	1006	5.18
24	A'	1016	976	0.02
25	A'	790	759	0.18
26	A'	635	610	0.02
27	A'	561	538	5.03
28	A'	449	431	0.08
29	A'	238	228	0.46
30	A"	1038	996	13.61
31	A"	993	953	0.07
32	A"	965	926	0.02
33	A"	926	890	3.35
34	A"	921	884	36.86
35	A"	855	821	0.31
36	A"	800	769	29.16
37	A"	714	686	28.97
38	A"	655	629	0.00
39	A"	450	432	4.69
40	A"	414	397	0.23
41	A"	208	199	1.35
42	A"	37	36	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	2.608
H9	-2.053	-0.122
H10	-1.484	-2.515
H11	0.895	-3.245
H12	2.704	-1.534
H13	2.132	0.872
H14	0.609	2.636
H15	-1.553	3.691
H16	-2.414	2.060

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4073	2.4348	2.8223	2.4403	1.4055	1.4719	2.5243	2.1633	3.4151	3.9089	3.4199	2.1545	2.1633	3.4950	2.8424
C2	1.4073		1.3914	2.4212	2.7888	2.4099	2.5334	3.0652	1.0862	2.1475	3.4053	3.8756	3.3964	3.4589	4.1482	2.8520
C3	2.4348	1.3914		1.3985	2.4124	2.7802	3.8024	4.4536	2.1436	1.0869	2.1601	3.4007	3.8680	4.5981	5.5343	4.2061
C4	2.8223	2.4212	1.3985		1.3949	2.4158	4.2934	5.2442	3.3998	2.1578	1.0866	2.1567	3.3994	4.8228	6.2764	5.2361
C5	2.4403	2.7888	2.4124	1.3949		1.3943	3.7708	4.9550	3.8750	3.3988	2.1580	1.0868	2.1516	4.0042	5.8757	5.2362
C6	1.4055	2.4099	2.7802	2.4158	1.3943		2.4776	3.7501	3.3998	3.8672	3.4025	2.1519	1.0878	2.6110	4.5877	4.2199
C7	1.4719	2.5334	3.8024	4.2934	3.7708	2.4776		1.3391	2.7692	4.6783	5.3799	4.6292	2.6649	1.0903	2.1126	2.1348
C8	2.5243	3.0652	4.4536	5.2442	4.9550	3.7501	1.3391		2.7907	5.1236	6.3149	5.8844	4.0037	2.0850	1.0856	1.0866
H9	2.1633	1.0862	2.1436	3.3998	3.8750	3.3998	2.7692	2.7907		2.4599	4.2943	4.9618	4.3012	3.8332	3.8458	2.2123
H10	3.4151	2.1475	1.0869	2.1578	3.3988	3.8672	4.6783	5.1236	2.4599		2.4885	4.3016	4.9549	5.5605	6.2068	4.6694
H11	3.9089	3.4053	2.1601	1.0866	2.1580	3.4025	5.3799	6.3149	4.2943	2.4885		2.4899	4.2987	5.8878	7.3553	6.2527
H12	3.4199	3.8756	3.4007	2.1567	1.0868	2.1519	4.6292	5.8844	4.9618	4.3016	2.4899		2.4730	4.6665	6.7397	6.2541
H13	2.1545	3.3964	3.8680	3.3994	2.1516	1.0878	2.6649	4.0037	4.3012	4.9549	4.2987	2.4730		2.3304	4.6398	4.6988
H14	2.1633	3.4589	4.5981	4.8228	4.0042	2.6110	1.0903	2.0850	3.8332	5.5605	5.8878	4.6665	2.3304		2.4060	3.0776
H15	3.4950	4.1482	5.5343	6.2764	5.8757	4.5877	2.1126	1.0856	3.8458	6.2068	7.3553	6.7397	4.6398	2.4060		1.8439
H16	2.8424	2.8520	4.2061	5.2361	5.2362	4.2199	2.1348	1.0866	2.2123	4.6694	6.2527	6.2541	4.6988	3.0776	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.905	C1	C2	H9	119.804
C1	C6	C5	121.291	C1	C6	H13	119.022
C1	C7	C8	127.735	C1	C7	H14	114.379
C2	C1	C6	117.908	C2	C1	C7	123.243
C2	C3	C4	120.416	C2	C3	H10	119.608
C3	C2	H9	119.291	C3	C4	C5	119.453
C3	C4	H11	120.222	C4	C3	H10	119.976
C4	C5	C6	120.028	C4	C5	H12	120.183
C5	C4	H11	120.325	C5	C6	H13	119.687
C6	C1	C7	118.849	C6	C5	H12	119.789
C7	C8	H15	120.858	C7	C8	H16	122.964
C8	C7	H14	117.885	H15	C8	H16	116.177

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	0.172
2	C	-0.182
3	C	-0.129
4	C	-0.130
5	C	-0.128
6	C	-0.196
7	C	-0.117
8	C	-0.350
9	H	0.127
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.128
14	H	0.127
15	H	0.144
16	H	0.142

	x	y	z	Total
	0.084	-0.173	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	14.378	-2.706	0.000
y	-2.706	17.615	0.000
z	0.000	0.000	4.072

<r²>	277.652
(<r²>)^1/2	16.663

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)