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	hartrees
Energy at 0K	-309.173453
Energy at 298.15K	-309.181158
Nuclear repulsion energy	317.319619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3152	19.57
2	A'	3160	3116	19.93
3	A'	3146	3103	42.13
4	A'	3138	3094	12.50
5	A'	3126	3083	0.67
6	A'	3119	3076	10.01
7	A'	3109	3066	3.85
8	A'	3084	3041	19.92
9	A'	1662	1639	9.34
10	A'	1619	1596	0.79
11	A'	1592	1570	2.43
12	A'	1511	1490	10.52
13	A'	1470	1450	3.77
14	A'	1448	1428	6.71
15	A'	1376	1357	1.42
16	A'	1358	1339	2.95
17	A'	1318	1300	0.91
18	A'	1228	1212	3.03
19	A'	1205	1189	0.23
20	A'	1188	1172	0.13
21	A'	1107	1092	4.39
22	A'	1049	1035	0.52
23	A'	1033	1018	6.73
24	A'	1006	992	0.20
25	A'	782	771	0.35
26	A'	632	623	0.03
27	A'	558	551	3.45
28	A'	447	441	0.09
29	A'	233	230	0.38
30	A"	1013	999	17.30
31	A"	983	970	0.44
32	A"	954	941	0.10
33	A"	913	900	51.20
34	A"	912	899	4.11
35	A"	840	829	0.47
36	A"	791	780	37.17
37	A"	701	692	41.98
38	A"	647	638	0.15
39	A"	439	433	7.00
40	A"	405	399	0.32
41	A"	205	202	1.84
42	A"	53	52	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.016	-0.423
C3	-0.692	-1.786
C4	0.655	-2.199
C5	1.675	-1.232
C6	1.349	0.134
C7	-0.282	2.014
C8	-1.492	2.618
H9	-2.068	-0.121
H10	-1.492	-2.533
H11	0.904	-3.264
H12	2.725	-1.541
H13	2.147	0.884
H14	0.614	2.649
H15	-1.578	3.707
H16	-2.434	2.061

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4184	2.4526	2.8422	2.4580	1.4173	1.4741	2.5362	2.1789	3.4398	3.9358	3.4446	2.1703	2.1711	3.5146	2.8564
C2	1.4184		1.4015	2.4390	2.8106	2.4303	2.5444	3.0773	1.0938	2.1629	3.4293	3.9045	3.4227	3.4777	4.1678	2.8601
C3	2.4526	1.4015		1.4089	2.4314	2.8024	3.8218	4.4759	2.1602	1.0940	2.1751	3.4255	3.8976	4.6238	5.5642	4.2234
C4	2.8422	2.4390	1.4089		1.4058	2.4337	4.3155	5.2734	3.4252	2.1725	1.0936	2.1718	3.4251	4.8484	6.3141	5.2623
C5	2.4580	2.8106	2.4314	1.4058		1.4038	3.7901	4.9850	3.9044	3.4238	2.1733	1.0938	2.1680	4.0238	5.9142	5.2662
C6	1.4173	2.4303	2.8024	2.4337	1.4038		2.4894	3.7742	3.4265	3.8963	3.4264	2.1666	1.0952	2.6212	4.6196	4.2465
C7	1.4741	2.5444	3.8218	4.3155	3.7901	2.4894		1.3521	2.7824	4.7044	5.4091	4.6556	2.6790	1.0987	2.1324	2.1526
C8	2.5362	3.0773	4.4759	5.2734	4.9850	3.7742	1.3521		2.7980	5.1504	6.3508	5.9222	4.0308	2.1060	1.0928	1.0944
H9	2.1789	1.0938	2.1602	3.4252	3.9044	3.4265	2.7824	2.7980		2.4800	4.3256	4.9982	4.3327	3.8551	3.8588	2.2123
H10	3.4398	2.1629	1.0940	2.1725	3.4238	3.8963	4.7044	5.1504	2.4800		2.5048	4.3315	4.9915	5.5935	6.2404	4.6896
H11	3.9358	3.4293	2.1751	1.0936	2.1733	3.4264	5.4091	6.3508	4.3256	2.5048		2.5067	4.3302	5.9202	7.3996	6.2849
H12	3.4446	3.9045	3.4255	2.1718	1.0938	2.1666	4.6556	5.9222	4.9982	4.3315	2.5067		2.4928	4.6917	6.7863	6.2919
H13	2.1703	3.4227	3.8976	3.4251	2.1680	1.0952	2.6790	4.0308	4.3327	4.9915	4.3302	2.4928		2.3381	4.6739	4.7301
H14	2.1711	3.4777	4.6238	4.8484	4.0238	2.6212	1.0987	2.1060	3.8551	5.5935	5.9202	4.6917	2.3381		2.4338	3.1044
H15	3.5146	4.1678	5.5642	6.3141	5.9142	4.6196	2.1324	1.0928	3.8588	6.2404	7.3996	6.7863	4.6739	2.4338		1.8553
H16	2.8564	2.8601	4.2234	5.2623	5.2662	4.2465	2.1526	1.0944	2.2123	4.6896	6.2849	6.2919	4.7301	3.1044	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.853	C1	C2	H9	119.734
C1	C6	C5	121.220	C1	C6	H13	118.936
C1	C7	C8	127.577	C1	C7	H14	114.313
C2	C1	C6	117.970	C2	C1	C7	123.189
C2	C3	C4	120.413	C2	C3	H10	119.656
C3	C2	H9	119.412	C3	C4	C5	119.499
C3	C4	H11	120.199	C4	C3	H10	119.931
C4	C5	C6	120.044	C4	C5	H12	120.133
C5	C4	H11	120.302	C5	C6	H13	119.844
C6	C1	C7	118.841	C6	C5	H12	119.822
C7	C8	H15	121.057	C7	C8	H16	122.901
C8	C7	H14	118.109	H15	C8	H16	116.041

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBE/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	0.083
2	C	-0.146
3	C	-0.144
4	C	-0.130
5	C	-0.139
6	C	-0.175
7	C	-0.114
8	C	-0.327
9	H	0.134
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.136
14	H	0.132
15	H	0.141
16	H	0.140

	x	y	z	Total
	0.082	-0.162	0.000	0.181
CHELPG
AIM
ESP

	x	y	z
x	14.596	-2.846	0.000
y	-2.846	18.124	0.000
z	0.000	0.000	3.748

<r²>	280.683
(<r²>)^1/2	16.754

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)