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	hartrees
Energy at 0K	-309.539959
Energy at 298.15K
HF Energy	-309.539959
Nuclear repulsion energy	319.627720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3130	14.87
2	A'	3137	3097	14.96
3	A'	3129	3089	35.97
4	A'	3120	3080	18.69
5	A'	3109	3069	0.28
6	A'	3102	3061	8.32
7	A'	3092	3051	4.87
8	A'	3073	3033	16.24
9	A'	1643	1622	17.54
10	A'	1600	1579	0.92
11	A'	1575	1554	2.40
12	A'	1495	1476	7.28
13	A'	1452	1433	2.76
14	A'	1426	1407	5.13
15	A'	1340	1322	0.20
16	A'	1334	1316	3.44
17	A'	1298	1281	1.22
18	A'	1203	1188	1.36
19	A'	1182	1167	0.17
20	A'	1162	1147	0.15
21	A'	1091	1077	4.52
22	A'	1037	1024	0.23
23	A'	1018	1005	5.51
24	A'	980	967	0.02
25	A'	771	761	0.07
26	A'	621	613	0.04
27	A'	550	543	5.27
28	A'	444	438	0.12
29	A'	239	236	0.48
30	A"	1002	989	15.35
31	A"	974	962	0.47
32	A"	961	948	0.00
33	A"	904	893	4.35
34	A"	897	885	36.79
35	A"	828	818	0.34
36	A"	773	763	34.41
37	A"	685	676	38.32
38	A"	633	624	0.05
39	A"	431	426	9.22
40	A"	396	391	0.31
41	A"	194	192	1.83
42	A"	29i	28i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.562
C2	-1.008	-0.420
C3	-0.687	-1.773
C4	0.650	-2.184
C5	1.662	-1.224
C6	1.338	0.131
C7	-0.281	2.002
C8	-1.480	2.601
H9	-2.052	-0.123
H10	-1.482	-2.514
H11	0.897	-3.241
H12	2.705	-1.531
H13	2.131	0.876
H14	0.607	2.635
H15	-1.561	3.683
H16	-2.414	2.047

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4073	2.4340	2.8212	2.4402	1.4059	1.4674	2.5195	2.1637	3.4144	3.9075	3.4200	2.1540	2.1604	3.4901	2.8340
C2	1.4073		1.3907	2.4206	2.7892	2.4104	2.5289	3.0576	1.0857	2.1472	3.4043	3.8756	3.3961	3.4558	4.1404	2.8391
C3	2.4340	1.3907		1.3986	2.4128	2.7801	3.7970	4.4454	2.1419	1.0866	2.1597	3.4005	3.8676	4.5943	5.5261	4.1920
C4	2.8212	2.4206	1.3986		1.3947	2.4150	4.2878	5.2371	3.3984	2.1572	1.0862	2.1559	3.3989	4.8189	6.2696	5.2232
C5	2.4402	2.7892	2.4128	1.3947		1.3939	3.7665	4.9505	3.8748	3.3985	2.1574	1.0865	2.1518	4.0013	5.8717	5.2265
C6	1.4059	2.4104	2.7801	2.4150	1.3939		2.4742	3.7472	3.4003	3.8667	3.4014	2.1519	1.0875	2.6085	4.5851	4.2128
C7	1.4674	2.5289	3.7970	4.2878	3.7665	2.4742		1.3402	2.7666	4.6733	5.3740	4.6257	2.6619	1.0904	2.1131	2.1336
C8	2.5195	3.0576	4.4454	5.2371	4.9505	3.7472	1.3402		2.7834	5.1153	6.3072	5.8809	4.0018	2.0871	1.0854	1.0863
H9	2.1637	1.0857	2.1419	3.3984	3.8748	3.4003	2.7666	2.7834		2.4586	4.2922	4.9613	4.3010	3.8314	3.8379	2.1994
H10	3.4144	2.1472	1.0866	2.1572	3.3985	3.8667	4.6733	5.1153	2.4586		2.4871	4.3004	4.9542	5.5570	6.1982	4.6552
H11	3.9075	3.4043	2.1597	1.0862	2.1574	3.4014	5.3740	6.3072	4.2922	2.4871		2.4887	4.2981	5.8836	7.3479	6.2389
H12	3.4200	3.8756	3.4005	2.1559	1.0865	2.1519	4.6257	5.8809	4.9613	4.3004	2.4887		2.4743	4.6646	6.7370	6.2451
H13	2.1540	3.3961	3.8676	3.3989	2.1518	1.0875	2.6619	4.0018	4.3010	4.9542	4.2981	2.4743		2.3277	4.6382	4.6934
H14	2.1604	3.4558	4.5943	4.8189	4.0013	2.6085	1.0904	2.0871	3.8314	5.5570	5.8836	4.6646	2.3277		2.4080	3.0778
H15	3.4901	4.1404	5.5261	6.2696	5.8717	4.5851	2.1131	1.0854	3.8379	6.1982	7.3479	6.7370	4.6382	2.4080		1.8458
H16	2.8340	2.8391	4.1920	5.2232	5.2265	4.2128	2.1336	1.0863	2.1994	4.6552	6.2389	6.2451	4.6934	3.0778	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.863	C1	C2	H9	119.930
C1	C6	C5	121.269	C1	C6	H13	119.014
C1	C7	C8	127.517	C1	C7	H14	114.547
C2	C1	C6	117.962	C2	C1	C7	123.222
C2	C3	C4	120.421	C2	C3	H10	119.638
C3	C2	H9	119.207	C3	C4	C5	119.492
C3	C4	H11	120.204	C4	C3	H10	119.942
C4	C5	C6	119.994	C4	C5	H12	120.156
C5	C4	H11	120.304	C5	C6	H13	119.718
C6	C1	C7	118.816	C6	C5	H12	119.850
C7	C8	H15	120.808	C7	C8	H16	122.814
C8	C7	H14	117.936	H15	C8	H16	116.377

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.139
2	C	-0.717
3	C	-0.363
4	C	-0.152
5	C	-0.338
6	C	0.044
7	C	-0.113
8	C	-0.323
9	H	0.089
10	H	0.099
11	H	0.101
12	H	0.100
13	H	0.093
14	H	0.096
15	H	0.125
16	H	0.120

	x	y	z	Total
	0.082	-0.198	0.000	0.215
CHELPG
AIM
ESP

	x	y	z
x	16.565	-3.049	0.000
y	-3.049	20.540	0.000
z	0.000	0.000	8.734

<r²>	277.945
(<r²>)^1/2	16.672

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)