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	hartrees
Energy at 0K	-309.317116
Energy at 298.15K	-309.324877
HF Energy	-309.317116
Nuclear repulsion energy	320.058467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3125	10.57
2	A	3234	3088	12.66
3	A	3224	3079	27.71
4	A	3216	3071	8.53
5	A	3207	3062	0.53
6	A	3199	3054	7.85
7	A	3185	3041	2.50
8	A	3171	3027	15.38
9	A	1715	1638	15.47
10	A	1675	1600	2.17
11	A	1648	1573	3.13
12	A	1541	1471	10.21
13	A	1492	1424	5.17
14	A	1456	1391	5.92
15	A	1386	1324	1.13
16	A	1360	1299	2.85
17	A	1326	1266	1.56
18	A	1241	1185	2.67
19	A	1210	1155	0.06
20	A	1185	1131	0.14
21	A	1120	1070	6.44
22	A	1066	1018	0.86
23	A	1042	995	7.86
24	A	1031	985	18.46
25	A	1017	971	0.02
26	A	1005	959	0.63
27	A	987	942	0.01
28	A	935	892	53.52
29	A	932	890	0.04
30	A	856	817	0.57
31	A	797	761	45.33
32	A	793	757	0.22
33	A	710	678	46.25
34	A	655	626	0.01
35	A	631	602	0.05
36	A	558	533	4.86
37	A	449	428	0.13
38	A	444	424	10.61
39	A	411	392	0.47
40	A	234	223	0.41
41	A	206	196	2.44
42	A	39	37	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-0.224	-0.063
C2	0.014	1.087	-0.088
C3	-1.355	1.328	-0.029
C4	-2.256	0.263	0.051
C5	-1.774	-1.044	0.065
C6	-0.402	-1.284	0.003
C7	1.953	-0.522	-0.107
C8	2.952	0.333	0.142
H9	0.702	1.925	-0.171
H10	-1.723	2.350	-0.054
H11	-3.325	0.454	0.094
H12	-2.465	-1.881	0.121
H13	-0.033	-2.307	0.014
H14	2.198	-1.555	-0.355
H15	3.989	0.014	0.083
H16	2.780	1.370	0.421

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4033	2.4287	2.8138	2.4332	1.4018	1.4713	2.5104	2.1595	3.4096	3.9003	3.4134	2.1544	2.1671	3.4866	2.8131
C2	1.4033		1.3911	2.4187	2.7865	2.4088	2.5200	3.0423	1.0868	2.1476	3.4030	3.8732	3.3958	3.4384	4.1204	2.8268
C3	2.4287	1.3911		1.3969	2.4109	2.7799	3.7909	4.4238	2.1463	1.0868	2.1584	3.3989	3.8678	4.5871	5.5036	4.1595
C4	2.8138	2.4187	1.3969		1.3938	2.4147	4.2846	5.2094	3.3996	2.1566	1.0865	2.1557	3.3983	4.8280	6.2494	5.1692
C5	2.4332	2.7865	2.4109	1.3938		1.3937	3.7677	4.9236	3.8731	3.3973	2.1566	1.0867	2.1513	4.0268	5.8590	5.1667
C6	1.4018	2.4088	2.7799	2.4147	1.3937		2.4782	3.7265	3.3973	3.8667	3.4011	2.1511	1.0879	2.6391	4.5793	4.1645
C7	1.4713	2.5200	3.7909	4.2846	3.7677	2.4782		1.3383	2.7486	4.6652	5.3711	4.6287	2.6729	1.0902	2.1132	2.1310
C8	2.5104	3.0423	4.4238	5.2094	4.9236	3.7265	1.3383		2.7740	5.0953	6.2783	5.8528	3.9868	2.0929	1.0858	1.0874
H9	2.1595	1.0868	2.1463	3.3996	3.8731	3.3973	2.7486	2.7740		2.4644	4.2948	4.9598	4.2985	3.7920	3.8100	2.2310
H10	3.4096	2.1476	1.0868	2.1566	3.3973	3.8667	4.6652	5.0953	2.4644		2.4868	4.2996	4.9546	5.5420	6.1720	4.6325
H11	3.9003	3.4030	2.1584	1.0865	2.1566	3.4011	5.3711	6.2783	4.2948	2.4868		2.4882	4.2971	5.8940	7.3264	6.1816
H12	3.4134	3.8732	3.3989	2.1557	1.0867	2.1511	4.6287	5.8528	4.9598	4.2996	2.4882		2.4721	4.6992	6.7266	6.1785
H13	2.1544	3.3958	3.8678	3.3983	2.1513	1.0879	2.6729	3.9868	4.2985	4.9546	4.2971	2.4721		2.3829	4.6433	4.6469
H14	2.1671	3.4384	4.5871	4.8280	4.0268	2.6391	1.0902	2.0929	3.7920	5.5420	5.8940	4.6992	2.3829		2.4204	3.0814
H15	3.4866	4.1204	5.5036	6.2494	5.8590	4.5793	2.1132	1.0858	3.8100	6.1720	7.3264	6.7266	4.6433	2.4204		1.8475
H16	2.8131	2.8268	4.1595	5.1692	5.1667	4.1645	2.1310	1.0874	2.2310	4.6325	6.1816	6.1785	4.6469	3.0814	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.723	C1	C2	H9	119.742
C1	C6	C5	121.005	C1	C6	H13	119.300
C1	C7	C8	126.567	C1	C7	H14	114.746
C2	C1	C6	118.350	C2	C1	C7	122.465
C2	C3	C4	120.348	C2	C3	H10	119.650
C3	C2	H9	119.527	C3	C4	C5	119.516
C3	C4	H11	120.195	C4	C3	H10	120.000
C4	C5	C6	120.049	C4	C5	H12	120.186
C5	C4	H11	120.287	C5	C6	H13	119.693
C6	C1	C7	119.185	C6	C5	H12	119.765
C7	C8	H15	120.964	C7	C8	H16	122.585
C8	C7	H14	118.679	H15	C8	H16	116.449

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HSEh1PBE/6-31+G**

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	0.571
2	C	-0.348
3	C	-0.220
4	C	-0.182
5	C	-0.139
6	C	-0.286
7	C	-0.294
8	C	-0.314
9	H	0.142
10	H	0.155
11	H	0.155
12	H	0.156
13	H	0.151
14	H	0.147
15	H	0.160
16	H	0.147

	x	y	z	Total
	-0.200	-0.001	-0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	20.533	0.860	0.000
y	0.860	14.142	0.000
z	0.000	0.000	7.767

<r²>	277.071
(<r²>)^1/2	16.645

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)