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	hartrees
Energy at 0K	-309.648256
Energy at 298.15K	-309.655996
Nuclear repulsion energy	319.449034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3112	16.48
2	A'	3211	3076	15.56
3	A'	3202	3068	38.73
4	A'	3193	3059	20.07
5	A'	3183	3050	0.19
6	A'	3176	3043	9.79
7	A'	3172	3039	3.40
8	A'	3149	3017	16.59
9	A'	1714	1642	9.00
10	A'	1663	1593	1.10
11	A'	1636	1567	2.55
12	A'	1547	1482	8.88
13	A'	1501	1438	3.53
14	A'	1473	1411	4.86
15	A'	1376	1318	2.00
16	A'	1366	1308	0.76
17	A'	1334	1278	2.66
18	A'	1238	1186	1.81
19	A'	1217	1166	0.07
20	A'	1193	1143	0.14
21	A'	1121	1074	3.58
22	A'	1066	1021	0.19
23	A'	1048	1004	5.13
24	A'	1016	974	0.02
25	A'	790	757	0.17
26	A'	635	608	0.02
27	A'	562	538	5.08
28	A'	449	431	0.08
29	A'	237	227	0.45
30	A"	1038	994	13.80
31	A"	992	951	0.07
32	A"	964	923	0.02
33	A"	926	887	2.60
34	A"	921	883	37.30
35	A"	854	818	0.29
36	A"	800	767	29.19
37	A"	714	684	28.98
38	A"	655	628	0.00
39	A"	450	431	4.76
40	A"	413	396	0.23
41	A"	208	199	1.37
42	A"	43	41	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.560
C2	-1.008	-0.421
C3	-0.687	-1.775
C4	0.649	-2.186
C5	1.662	-1.227
C6	1.338	0.129
C7	-0.281	2.005
C8	-1.478	2.607
H9	-2.053	-0.123
H10	-1.483	-2.516
H11	0.896	-3.244
H12	2.705	-1.533
H13	2.132	0.873
H14	0.607	2.637
H15	-1.556	3.690
H16	-2.415	2.058

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4073	2.4347	2.8223	2.4404	1.4055	1.4719	2.5241	2.1632	3.4150	3.9089	3.4200	2.1546	2.1634	3.4949	2.8419
C2	1.4073		1.3914	2.4212	2.7889	2.4099	2.5332	3.0644	1.0862	2.1475	3.4054	3.8757	3.3964	3.4587	4.1474	2.8508
C3	2.4347	1.3914		1.3985	2.4124	2.7802	3.8022	4.4528	2.1435	1.0869	2.1602	3.4007	3.8679	4.5981	5.5335	4.2047
C4	2.8223	2.4212	1.3985		1.3949	2.4158	4.2935	5.2438	3.3998	2.1578	1.0866	2.1567	3.3994	4.8232	6.2762	5.2350
C5	2.4404	2.7889	2.4124	1.3949		1.3943	3.7710	4.9550	3.8750	3.3988	2.1580	1.0868	2.1516	4.0048	5.8759	5.2356
C6	1.4055	2.4099	2.7802	2.4158	1.3943		2.4779	3.7502	3.3997	3.8671	3.4025	2.1519	1.0878	2.6116	4.5881	4.2196
C7	1.4719	2.5332	3.8022	4.2935	3.7710	2.4779		1.3391	2.7686	4.6780	5.3800	4.6294	2.6655	1.0902	2.1126	2.1347
C8	2.5241	3.0644	4.4528	5.2438	4.9550	3.7502	1.3391		2.7894	5.1226	6.3144	5.8844	4.0043	2.0852	1.0856	1.0866
H9	2.1632	1.0862	2.1435	3.3998	3.8750	3.3997	2.7686	2.7894		2.4599	4.2943	4.9618	4.3012	3.8328	3.8444	2.2106
H10	3.4150	2.1475	1.0869	2.1578	3.3988	3.8671	4.6780	5.1226	2.4599		2.4885	4.3016	4.9549	5.5605	6.2058	4.6677
H11	3.9089	3.4054	2.1602	1.0866	2.1580	3.4025	5.3800	6.3144	4.2943	2.4885		2.4900	4.2987	5.8882	7.3549	6.2515
H12	3.4200	3.8757	3.4007	2.1567	1.0868	2.1519	4.6294	5.8844	4.9618	4.3016	2.4900		2.4728	4.6672	6.7400	6.2535
H13	2.1546	3.3964	3.8679	3.3994	2.1516	1.0878	2.6655	4.0043	4.3012	4.9549	4.2987	2.4728		2.3313	4.6407	4.6990
H14	2.1634	3.4587	4.5981	4.8232	4.0048	2.6116	1.0902	2.0852	3.8328	5.5605	5.8882	4.6672	2.3313		2.4063	3.0777
H15	3.4949	4.1474	5.5335	6.2762	5.8759	4.5881	2.1126	1.0856	3.8444	6.2058	7.3549	6.7400	4.6407	2.4063		1.8440
H16	2.8419	2.8508	4.2047	5.2350	5.2356	4.2196	2.1347	1.0866	2.2106	4.6677	6.2515	6.2535	4.6990	3.0777	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.906	C1	C2	H9	119.798
C1	C6	C5	121.294	C1	C6	H13	119.026
C1	C7	C8	127.714	C1	C7	H14	114.388
C2	C1	C6	117.905	C2	C1	C7	123.224
C2	C3	C4	120.420	C2	C3	H10	119.608
C3	C2	H9	119.296	C3	C4	C5	119.450
C3	C4	H11	120.223	C4	C3	H10	119.972
C4	C5	C6	120.026	C4	C5	H12	120.188
C5	C4	H11	120.327	C5	C6	H13	119.681
C6	C1	C7	118.872	C6	C5	H12	119.786
C7	C8	H15	120.863	C7	C8	H16	122.957
C8	C7	H14	117.898	H15	C8	H16	116.180

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYPultrafine/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
	0.083	-0.172	0.000	0.191
CHELPG
AIM
ESP

	x	y	z
x	14.381	-2.708	0.000
y	-2.708	17.610	0.000
z	0.000	0.000	4.072

<r²>	277.633
(<r²>)^1/2	16.662

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)