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	hartrees
Energy at 0K	-309.292053
Energy at 298.15K	-309.299551
Nuclear repulsion energy	318.556833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3126	17.79
2	A	3124	3092	20.60
3	A	3114	3082	44.19
4	A	3106	3073	14.20
5	A	3096	3064	0.63
6	A	3089	3057	10.25
7	A	3076	3044	5.09
8	A	3060	3028	18.91
9	A	1647	1630	11.61
10	A	1607	1590	0.73
11	A	1580	1564	2.67
12	A	1489	1473	9.87
13	A	1444	1429	5.13
14	A	1414	1400	5.66
15	A	1351	1337	1.20
16	A	1322	1308	2.82
17	A	1289	1276	1.33
18	A	1204	1191	2.73
19	A	1175	1163	0.09
20	A	1153	1141	0.12
21	A	1086	1075	5.41
22	A	1033	1022	0.45
23	A	1014	1003	6.96
24	A	988	978	0.03
25	A	986	975	19.81
26	A	941	931	0.30
27	A	912	903	0.02
28	A	879	870	5.54
29	A	868	859	39.80
30	A	810	801	0.68
31	A	770	762	0.27
32	A	767	759	32.96
33	A	681	674	47.06
34	A	631	625	0.23
35	A	614	608	0.04
36	A	544	538	4.44
37	A	437	433	0.10
38	A	427	423	9.42
39	A	395	390	0.40
40	A	227	225	0.45
41	A	197	195	2.38
42	A	33	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.518	-0.222	-0.000
C2	0.010	1.095	-0.000
C3	-1.364	1.333	-0.000
C4	-2.270	0.264	0.000
C5	-1.786	-1.048	0.000
C6	-0.408	-1.285	0.000
C7	1.956	-0.531	-0.000
C8	2.984	0.335	0.000
H9	0.699	1.944	-0.000
H10	-1.734	2.363	-0.000
H11	-3.347	0.454	0.000
H12	-2.482	-1.891	0.000
H13	-0.035	-2.314	0.000
H14	2.191	-1.603	-0.000
H15	4.017	-0.020	0.000
H16	2.847	1.421	0.000

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4116	2.4416	2.8307	2.4477	1.4102	1.4702	2.5279	2.1737	3.4284	3.9242	3.4338	2.1644	2.1692	3.5042	2.8496
C2	1.4116		1.3944	2.4272	2.7958	2.4162	2.5355	3.0693	1.0936	2.1562	3.4177	3.8896	3.4096	3.4693	4.1588	2.8555
C3	2.4416	1.3944		1.4022	2.4184	2.7870	3.8071	4.4607	2.1513	1.0939	2.1694	3.4130	3.8821	4.6108	5.5480	4.2116
C4	2.8307	2.4272	1.4022		1.3983	2.4217	4.3002	5.2548	3.4119	2.1664	1.0935	2.1653	3.4121	4.8362	6.2935	5.2465
C5	2.4477	2.7958	2.4184	1.3983		1.3976	3.7771	4.9663	3.8893	3.4110	2.1668	1.0938	2.1606	4.0153	5.8929	5.2493
C6	1.4102	2.4162	2.7870	2.4217	1.3976		2.4815	3.7595	3.4136	3.8809	3.4148	2.1608	1.0951	2.6189	4.6025	4.2328
C7	1.4702	2.5355	3.8071	4.3002	3.7771	2.4815		1.3446	2.7759	4.6890	5.3936	4.6419	2.6730	1.0978	2.1235	2.1453
C8	2.5279	3.0693	4.4607	5.2548	4.9663	3.7595	1.3446		2.7944	5.1350	6.3322	5.9025	4.0172	2.0946	1.0921	1.0936
H9	2.1737	1.0936	2.1513	3.4119	3.8893	3.4136	2.7759	2.7944		2.4687	4.3116	4.9831	4.3214	3.8483	3.8553	2.2109
H10	3.4284	2.1562	1.0939	2.1664	3.4110	3.8809	4.6890	5.1350	2.4687		2.4987	4.3192	4.9760	5.5798	6.2246	4.6768
H11	3.9242	3.4177	2.1694	1.0935	2.1668	3.4148	5.3936	6.3322	4.3116	2.4987		2.5000	4.3168	5.9080	7.3791	6.2690
H12	3.4338	3.8896	3.4130	2.1653	1.0938	2.1608	4.6419	5.9025	4.9831	4.3192	2.5000		2.4835	4.6823	6.7633	6.2745
H13	2.1644	3.4096	3.8821	3.4121	2.1606	1.0951	2.6730	4.0172	4.3214	4.9760	4.3168	2.4835		2.3371	4.6567	4.7177
H14	2.1692	3.4693	4.6108	4.8362	4.0153	2.6189	1.0978	2.0946	3.8483	5.5798	5.9080	4.6823	2.3371		2.4169	3.0941
H15	3.5042	4.1588	5.5480	6.2935	5.8929	4.6025	2.1235	1.0921	3.8553	6.2246	7.3791	6.7633	4.6567	2.4169		1.8553
H16	2.8496	2.8555	4.2116	5.2465	5.2493	4.2328	2.1453	1.0936	2.2109	4.6768	6.2690	6.2745	4.7177	3.0941	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.952	C1	C2	H9	119.846
C1	C6	C5	121.329	C1	C6	H13	118.990
C1	C7	C8	127.753	C1	C7	H14	114.502
C2	C1	C6	117.806	C2	C1	C7	123.234
C2	C3	C4	120.438	C2	C3	H10	119.631
C3	C2	H9	119.201	C3	C4	C5	119.438
C3	C4	H11	120.237	C4	C3	H10	119.931
C4	C5	C6	120.037	C4	C5	H12	120.160
C5	C4	H11	120.326	C5	C6	H13	119.681
C6	C1	C7	118.960	C6	C5	H12	119.804
C7	C8	H15	120.908	C7	C8	H16	122.922
C8	C7	H14	117.745	H15	C8	H16	116.169

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBE/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	0.063
2	C	-0.188
3	C	-0.194
4	C	-0.179
5	C	-0.191
6	C	-0.207
7	C	-0.218
8	C	-0.420
9	H	0.187
10	H	0.187
11	H	0.188
12	H	0.187
13	H	0.187
14	H	0.185
15	H	0.210
16	H	0.203

	x	y	z	Total
	-0.204	-0.001	0.000	0.204
CHELPG
AIM
ESP

	x	y	z
x	20.602	0.688	0.000
y	0.688	13.779	0.000
z	0.000	0.000	5.408

<r²>	279.284
(<r²>)^1/2	16.712

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)