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	hartrees
Energy at 0K	-307.638902
Energy at 298.15K	-307.647143
Nuclear repulsion energy	321.872926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3063	27.69
2	A	3368	3046	10.39
3	A	3360	3039	53.28
4	A	3349	3029	42.72
5	A	3337	3018	1.46
6	A	3329	3011	8.71
7	A	3317	3000	7.63
8	A	3303	2987	13.35
9	A	1849	1672	8.79
10	A	1798	1626	5.27
11	A	1766	1597	4.79
12	A	1661	1502	16.66
13	A	1607	1454	4.46
14	A	1575	1424	7.42
15	A	1477	1336	1.49
16	A	1441	1304	1.13
17	A	1342	1214	3.24
18	A	1303	1178	0.64
19	A	1297	1173	0.03
20	A	1210	1094	3.03
21	A	1177	1065	2.08
22	A	1136	1027	1.83
23	A	1129	1021	15.17
24	A	1116	1009	3.87
25	A	1105	1000	0.21
26	A	1086	982	0.08
27	A	1083	979	0.28
28	A	1052	951	54.86
29	A	1028	930	3.91
30	A	943	852	0.16
31	A	870	787	47.93
32	A	835	755	1.54
33	A	774	700	47.81
34	A	715	647	0.30
35	A	679	614	0.04
36	A	601	544	6.43
37	A	502	454	8.78
38	A	459	415	2.14
39	A	452	409	0.15
40	A	252	228	1.17
41	A	213	193	2.00
42	A	54	49	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	-0.212	-0.067
C2	-0.002	1.085	-0.094
C3	-1.363	1.312	-0.031
C4	-2.249	0.248	0.054
C5	-1.758	-1.044	0.069
C6	-0.393	-1.269	0.005
C7	1.957	-0.505	-0.117
C8	2.947	0.327	0.153
H9	0.666	1.922	-0.181
H10	-1.736	2.321	-0.056
H11	-3.308	0.428	0.100
H12	-2.435	-1.878	0.129
H13	-0.022	-2.280	0.017
H14	2.206	-1.518	-0.391
H15	3.970	0.006	0.086
H16	2.786	1.345	0.461

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3937	2.4128	2.7962	2.4171	1.3906	1.4806	2.5082	2.1431	3.3831	3.8715	3.3864	2.1360	2.1676	3.4737	2.8102
C2	1.3937		1.3813	2.4019	2.7652	2.3890	2.5239	3.0547	1.0743	2.1294	3.3760	3.8405	3.3667	3.4267	4.1204	2.8546
C3	2.4128	1.3813		1.3868	2.3917	2.7582	3.7864	4.4249	2.1240	1.0755	2.1403	3.3695	3.8343	4.5695	5.4925	4.1784
C4	2.7962	2.4019	1.3868		1.3827	2.3976	4.2762	5.1967	3.3691	2.1378	1.0752	2.1360	3.3686	4.8126	6.2238	5.1687
C5	2.4171	2.7652	2.3917	1.3827		1.3849	3.7590	4.9014	3.8392	3.3677	2.1375	1.0754	2.1311	4.0188	5.8241	5.1491
C6	1.3906	2.3890	2.7582	2.3976	1.3849		2.4745	3.7048	3.3679	3.8337	3.3740	2.1339	1.0761	2.6409	4.5469	4.1414
C7	1.4806	2.5239	3.7864	4.2762	3.7590	2.4745		1.3210	2.7505	4.6510	5.3514	4.6081	2.6617	1.0781	2.0870	2.1084
C8	2.5082	3.0547	4.4249	5.1967	4.9014	3.7048	1.3210		2.8033	5.0937	6.2554	5.8157	3.9532	2.0613	1.0751	1.0756
H9	2.1431	1.0743	2.1240	3.3691	3.8392	3.3679	2.7505	2.8033		2.4378	4.2546	4.9146	4.2624	3.7753	3.8294	2.2892
H10	3.3831	2.1294	1.0755	2.1378	3.3677	3.8337	4.6510	5.0937	2.4378		2.4655	4.2609	4.9097	5.5127	6.1597	4.6549
H11	3.8715	3.3760	2.1403	1.0752	2.1375	3.3740	5.3514	6.2554	4.2546	2.4655		2.4659	4.2579	5.8676	7.2904	6.1730
H12	3.3864	3.8405	3.3695	2.1360	1.0754	2.1339	4.6081	5.8157	4.9146	4.2609	2.4659		2.4480	4.6836	6.6766	6.1446
H13	2.1360	3.3667	3.8343	3.3686	2.1311	1.0761	2.6617	3.9532	4.2624	4.9097	4.2579	2.4480		2.3899	4.6011	4.6068
H14	2.1676	3.4267	4.5695	4.8126	4.0188	2.6409	1.0781	2.0613	3.7753	5.5127	5.8676	4.6836	2.3899		2.3796	3.0430
H15	3.4737	4.1204	5.4925	6.2238	5.8241	4.5469	2.0870	1.0751	3.8294	6.1597	7.2904	6.6766	4.6011	2.3796		1.8267
H16	2.8102	2.8546	4.1784	5.1687	5.1491	4.1414	2.1084	1.0756	2.2892	4.6549	6.1730	6.1446	4.6068	3.0430	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.793	C1	C2	H9	119.975
C1	C6	C5	121.119	C1	C6	H13	119.433
C1	C7	C8	126.994	C1	C7	H14	114.892
C2	C1	C6	118.192	C2	C1	C7	122.790
C2	C3	C4	120.380	C2	C3	H10	119.644
C3	C2	H9	119.223	C3	C4	C5	119.446
C3	C4	H11	120.232	C4	C3	H10	119.974
C4	C5	C6	120.061	C4	C5	H12	120.165
C5	C4	H11	120.320	C5	C6	H13	119.448
C6	C1	C7	119.017	C6	C5	H12	119.774
C7	C8	H15	120.803	C7	C8	H16	122.904
C8	C7	H14	118.105	H15	C8	H16	116.289

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/6-311G*

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	0.062
2	C	-0.244
3	C	-0.205
4	C	-0.223
5	C	-0.208
6	C	-0.243
7	C	-0.245
8	C	-0.443
9	H	0.221
10	H	0.217
11	H	0.217
12	H	0.217
13	H	0.217
14	H	0.212
15	H	0.226
16	H	0.220

	x	y	z	Total
	-0.140	-0.015	-0.008	0.140
CHELPG
AIM
ESP

	x	y	z
x	17.844	0.923	0.131
y	0.923	12.777	0.239
z	0.131	0.239	5.514

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)