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	hartrees
Energy at 0K	-309.639425
Energy at 298.15K
HF Energy	-309.639425
Nuclear repulsion energy	321.509919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3110	10.76
2	A'	3224	3083	12.75
3	A'	3213	3072	28.55
4	A'	3204	3063	11.20
5	A'	3197	3056	1.11
6	A'	3190	3050	3.13
7	A'	3171	3031	2.78
8	A'	3156	3017	13.65
9	A'	1728	1652	12.17
10	A'	1681	1607	2.93
11	A'	1654	1581	3.00
12	A'	1551	1483	11.17
13	A'	1500	1434	5.88
14	A'	1463	1398	6.72
15	A'	1374	1314	1.90
16	A'	1349	1289	0.32
17	A'	1326	1267	3.58
18	A'	1239	1184	1.77
19	A'	1217	1164	0.28
20	A'	1190	1138	0.34
21	A'	1124	1074	5.11
22	A'	1072	1025	0.19
23	A'	1051	1005	6.40
24	A'	1028	983	0.07
25	A'	797	762	0.10
26	A'	639	611	0.03
27	A'	567	542	5.04
28	A'	454	434	0.12
29	A'	243	232	0.46
30	A"	1050	1003	16.15
31	A"	1023	978	0.46
32	A"	1006	962	0.07
33	A"	950	908	33.30
34	A"	947	905	11.62
35	A"	865	827	0.03
36	A"	808	773	30.66
37	A"	715	683	45.36
38	A"	661	632	0.20
39	A"	448	428	8.82
40	A"	413	395	0.99
41	A"	202	193	2.39
42	A"	28i	27i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.554
C2	-0.998	-0.420
C3	-0.677	-1.763
C4	0.650	-2.167
C5	1.653	-1.213
C6	1.328	0.133
C7	-0.284	1.996
C8	-1.476	2.578
H9	-2.039	-0.127
H10	-1.466	-2.503
H11	0.898	-3.220
H12	2.691	-1.516
H13	2.116	0.875
H14	0.593	2.634
H15	-1.562	3.656
H16	-2.401	2.018

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3949	2.4145	2.7981	2.4197	1.3931	1.4691	2.5049	2.1501	3.3904	3.8792	3.3949	2.1399	2.1625	3.4724	2.8123
C2	1.3949		1.3814	2.4024	2.7672	2.3909	2.5188	3.0360	1.0811	2.1348	3.3815	3.8485	3.3726	3.4435	4.1143	2.8129
C3	2.4145	1.3814		1.3873	2.3936	2.7592	3.7794	4.4146	2.1289	1.0813	2.1450	3.3768	3.8417	4.5769	5.4908	4.1562
C4	2.7981	2.4024	1.3873		1.3837	2.3974	4.2664	5.2000	3.3756	2.1427	1.0811	2.1419	3.3765	4.8014	6.2289	5.1798
C5	2.4197	2.7672	2.3936	1.3837		1.3844	3.7482	4.9155	3.8482	3.3746	2.1435	1.0814	2.1387	3.9904	5.8342	5.1842
C6	1.3931	2.3909	2.7592	2.3974	1.3844		2.4638	3.7203	3.3770	3.8405	3.3795	2.1389	1.0825	2.6070	4.5565	4.1786
C7	1.4691	2.5188	3.7794	4.2664	3.7482	2.4638		1.3261	2.7543	4.6510	5.3475	4.6023	2.6491	1.0850	2.0946	2.1168
C8	2.5049	3.0360	4.4146	5.2000	4.9155	3.7203	1.3261		2.7639	5.0813	6.2650	5.8413	3.9750	2.0693	1.0807	1.0818
H9	2.1501	1.0811	2.1289	3.3756	3.8482	3.3770	2.7543	2.7639		2.4437	4.2648	4.9295	4.2742	3.8148	3.8131	2.1760
H10	3.3904	2.1348	1.0813	2.1427	3.3746	3.8405	4.6510	5.0813	2.4437		2.4701	4.2722	4.9230	5.5339	6.1593	4.6169
H11	3.8792	3.3815	2.1450	1.0811	2.1435	3.3795	5.3475	6.2650	4.2648	2.4701		2.4732	4.2715	5.8614	7.3020	6.1903
H12	3.3949	3.8485	3.3768	2.1419	1.0814	2.1389	4.6023	5.8413	4.9295	4.2722	2.4732		2.4586	4.6498	6.6953	6.1982
H13	2.1399	3.3726	3.8417	3.3765	2.1387	1.0825	2.6491	3.9750	4.2742	4.9230	4.2715	2.4586		2.3268	4.6107	4.6595
H14	2.1625	3.4435	4.5769	4.8014	3.9904	2.6070	1.0850	2.0693	3.8148	5.5339	5.8614	4.6498	2.3268		2.3847	3.0567
H15	3.4724	4.1143	5.4908	6.2289	5.8342	4.5565	2.0946	1.0807	3.8131	6.1593	7.3020	6.6953	4.6107	2.3847		1.8400
H16	2.8123	2.8129	4.1562	5.1798	5.1842	4.1786	2.1168	1.0818	2.1760	4.6169	6.1903	6.1982	4.6595	3.0567	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.835	C1	C2	H9	120.010
C1	C6	C5	121.190	C1	C6	H13	119.100
C1	C7	C8	127.239	C1	C7	H14	114.870
C2	C1	C6	118.085	C2	C1	C7	123.129
C2	C3	C4	120.381	C2	C3	H10	119.688
C3	C2	H9	119.155	C3	C4	C5	119.491
C3	C4	H11	120.166	C4	C3	H10	119.930
C4	C5	C6	120.016	C4	C5	H12	120.167
C5	C4	H11	120.342	C5	C6	H13	119.710
C6	C1	C7	118.786	C6	C5	H12	119.816
C7	C8	H15	120.643	C7	C8	H16	122.747
C8	C7	H14	117.892	H15	C8	H16	116.609

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: wB97X-D/cc-pVTZ

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	0.096
2	C	-0.127
3	C	-0.118
4	C	-0.123
5	C	-0.116
6	C	-0.142
7	C	-0.074
8	C	-0.299
9	H	0.111
10	H	0.112
11	H	0.116
12	H	0.115
13	H	0.108
14	H	0.113
15	H	0.116
16	H	0.113

	x	y	z	Total
	0.072	-0.161	0.000	0.176
CHELPG
AIM
ESP

	x	y	z
x	15.329	-2.634	0.000
y	-2.634	18.183	0.000
z	0.000	0.000	6.577

<r²>	274.649
(<r²>)^1/2	16.573

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)