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	hartrees
Energy at 0K	-309.283813
Energy at 298.15K	-309.291485
HF Energy	-308.947022
Nuclear repulsion energy	319.661972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3116	14.75
2	A	3238	3073	15.38
3	A	3229	3065	35.13
4	A	3220	3057	14.85
5	A	3211	3048	0.46
6	A	3203	3040	10.06
7	A	3201	3039	2.50
8	A	3180	3019	14.91
9	A	1717	1630	6.82
10	A	1672	1587	1.57
11	A	1646	1562	2.66
12	A	1556	1477	10.10
13	A	1510	1433	3.14
14	A	1484	1409	5.95
15	A	1388	1318	0.29
16	A	1382	1311	2.54
17	A	1346	1277	2.20
18	A	1248	1184	1.88
19	A	1228	1166	0.06
20	A	1204	1143	0.12
21	A	1129	1071	3.49
22	A	1073	1018	0.27
23	A	1054	1000	5.15
24	A	1033	981	16.39
25	A	1021	969	0.07
26	A	956	908	0.23
27	A	943	895	0.15
28	A	920	874	39.82
29	A	903	857	0.09
30	A	850	806	0.40
31	A	794	754	0.30
32	A	774	735	44.10
33	A	702	666	19.87
34	A	636	604	0.03
35	A	634	602	0.07
36	A	563	534	4.52
37	A	456	433	2.23
38	A	437	415	2.91
39	A	409	388	0.21
40	A	238	226	0.48
41	A	204	194	1.50
42	A	32	30	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-0.224	-0.065
C2	0.013	1.089	-0.092
C3	-1.358	1.330	-0.030
C4	-2.260	0.263	0.052
C5	-1.776	-1.047	0.067
C6	-0.402	-1.286	0.004
C7	1.958	-0.522	-0.112
C8	2.957	0.333	0.148
H9	0.700	1.926	-0.177
H10	-1.726	2.351	-0.055
H11	-3.328	0.453	0.097
H12	-2.467	-1.883	0.125
H13	-0.032	-2.308	0.017
H14	2.204	-1.551	-0.369
H15	3.993	0.019	0.086
H16	2.785	1.365	0.438

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4057	2.4330	2.8185	2.4373	1.4041	1.4752	2.5150	2.1610	3.4132	3.9043	3.4167	2.1559	2.1702	3.4912	2.8171
C2	1.4057		1.3937	2.4228	2.7913	2.4130	2.5255	3.0490	1.0860	2.1493	3.4064	3.8773	3.3993	3.4421	4.1255	2.8353
C3	2.4330	1.3937		1.3991	2.4150	2.7847	3.7989	4.4325	2.1482	1.0861	2.1597	3.4023	3.8719	4.5938	5.5110	4.1696
C4	2.8185	2.4228	1.3991		1.3962	2.4187	4.2932	5.2182	3.4030	2.1580	1.0858	2.1574	3.4017	4.8366	6.2580	5.1781
C5	2.4373	2.7913	2.4150	1.3962		1.3961	3.7753	4.9313	3.8771	3.4007	2.1581	1.0861	2.1527	4.0359	5.8674	5.1732
C6	1.4041	2.4130	2.7847	2.4187	1.3961		2.4835	3.7319	3.4006	3.8708	3.4044	2.1526	1.0872	2.6463	4.5859	4.1682
C7	1.4752	2.5255	3.7989	4.2932	3.7753	2.4835		1.3403	2.7529	4.6723	5.3790	4.6355	2.6773	1.0891	2.1151	2.1322
C8	2.5150	3.0490	4.4325	5.2182	4.9313	3.7319	1.3403		2.7816	5.1038	6.2864	5.8593	3.9911	2.0939	1.0847	1.0858
H9	2.1610	1.0860	2.1482	3.4030	3.8771	3.4006	2.7529	2.7816		2.4665	4.2978	4.9631	4.3013	3.7932	3.8148	2.2447
H10	3.4132	2.1493	1.0861	2.1580	3.4007	3.8708	4.6723	5.1038	2.4665		2.4883	4.3025	4.9580	5.5474	6.1786	4.6438
H11	3.9043	3.4064	2.1597	1.0858	2.1581	3.4044	5.3790	6.2864	4.2978	2.4883		2.4900	4.2999	5.9021	7.3342	6.1900
H12	3.4167	3.8773	3.4023	2.1574	1.0861	2.1526	4.6355	5.8593	4.9631	4.3025	2.4900		2.4735	4.7086	6.7344	6.1832
H13	2.1559	3.3993	3.8719	3.4017	2.1527	1.0872	2.6773	3.9911	4.3013	4.9580	4.2999	2.4735		2.3923	4.6502	4.6483
H14	2.1702	3.4421	4.5938	4.8366	4.0359	2.6463	1.0891	2.0939	3.7932	5.5474	5.9021	4.7086	2.3923		2.4233	3.0811
H15	3.4912	4.1255	5.5110	6.2580	5.8674	4.5859	2.1151	1.0847	3.8148	6.1786	7.3342	6.7344	4.6502	2.4233		1.8433
H16	2.8171	2.8353	4.1696	5.1781	5.1732	4.1682	2.1322	1.0858	2.2447	4.6438	6.1900	6.1832	4.6483	3.0811	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.712	C1	C2	H9	119.735
C1	C6	C5	121.006	C1	C6	H13	119.307
C1	C7	C8	126.508	C1	C7	H14	114.795
C2	C1	C6	118.356	C2	C1	C7	122.459
C2	C3	C4	120.345	C2	C3	H10	119.642
C3	C2	H9	119.546	C3	C4	C5	119.526
C3	C4	H11	120.187	C4	C3	H10	120.010
C4	C5	C6	120.047	C4	C5	H12	120.196
C5	C4	H11	120.285	C5	C6	H13	119.686
C6	C1	C7	119.186	C6	C5	H12	119.757
C7	C8	H15	121.078	C7	C8	H16	122.664
C8	C7	H14	118.690	H15	C8	H16	116.256

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B2PLYP/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	0.110
2	C	-0.195
3	C	-0.159
4	C	-0.161
5	C	-0.158
6	C	-0.209
7	C	-0.130
8	C	-0.375
9	H	0.160
10	H	0.161
11	H	0.161
12	H	0.161
13	H	0.160
14	H	0.155
15	H	0.162
16	H	0.158

	x	y	z
x	18.391	0.671	0.016
y	0.671	12.770	0.138
z	0.016	0.138	4.091

<r²>	277.061
(<r²>)^1/2	16.645

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)