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	hartrees
Energy at 0K	-309.760335
Energy at 298.15K	-309.768129
Nuclear repulsion energy	320.737267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3117	12.24
2	A'	3192	3086	12.18
3	A'	3184	3078	29.33
4	A'	3175	3069	14.98
5	A'	3166	3060	0.17
6	A'	3159	3054	6.82
7	A'	3146	3041	3.20
8	A'	3130	3026	13.44
9	A'	1691	1635	13.89
10	A'	1645	1590	1.14
11	A'	1619	1565	3.17
12	A'	1534	1483	10.13
13	A'	1489	1439	4.33
14	A'	1457	1409	5.60
15	A'	1369	1323	1.98
16	A'	1348	1303	0.68
17	A'	1321	1277	2.68
18	A'	1229	1188	1.85
19	A'	1208	1167	0.13
20	A'	1185	1145	0.19
21	A'	1115	1077	4.48
22	A'	1059	1024	0.14
23	A'	1045	1010	5.35
24	A'	1020	986	0.26
25	A'	789	763	0.12
26	A'	637	616	0.03
27	A'	562	543	5.29
28	A'	450	435	0.11
29	A'	236	229	0.49
30	A"	1034	999	14.04
31	A"	1006	972	0.28
32	A"	986	953	0.02
33	A"	938	907	36.84
34	A"	938	906	6.65
35	A"	857	828	0.36
36	A"	804	778	30.51
37	A"	715	691	41.16
38	A"	661	639	0.04
39	A"	450	435	8.51
40	A"	415	401	0.26
41	A"	206	199	1.84
42	A"	24	23	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.558
C2	-1.004	-0.420
C3	-0.685	-1.768
C4	0.646	-2.178
C5	1.654	-1.223
C6	1.332	0.128
C7	-0.280	1.999
C8	-1.470	2.599
H9	-2.045	-0.124
H10	-1.477	-2.506
H11	0.891	-3.231
H12	2.692	-1.528
H13	2.123	0.868
H14	0.605	2.628
H15	-1.545	3.677
H16	-2.403	2.051

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4015	2.4246	2.8106	2.4303	1.3995	1.4684	2.5151	2.1551	3.4008	3.8923	3.4057	2.1454	2.1569	3.4811	2.8288
C2	1.4015		1.3855	2.4112	2.7772	2.3998	2.5252	3.0541	1.0814	2.1387	3.3909	3.8592	3.3821	3.4467	4.1322	2.8389
C3	2.4246	1.3855		1.3928	2.4021	2.7686	3.7890	4.4366	2.1334	1.0821	2.1510	3.3859	3.8516	4.5815	5.5124	4.1874
C4	2.8106	2.4112	1.3928		1.3887	2.4059	4.2783	5.2240	3.3849	2.1482	1.0817	2.1467	3.3850	4.8058	6.2513	5.2130
C5	2.4303	2.7772	2.4021	1.3887		1.3889	3.7578	4.9357	3.8585	3.3838	2.1484	1.0820	2.1428	3.9910	5.8518	5.2129
C6	1.3995	2.3998	2.7686	2.4059	1.3889		2.4694	3.7352	3.3859	3.8507	3.3883	2.1434	1.0830	2.6031	4.5686	4.2004
C7	1.4684	2.5252	3.7890	4.2783	3.7578	2.4694		1.3323	2.7607	4.6612	5.3599	4.6126	2.6555	1.0857	2.1016	2.1234
C8	2.5151	3.0541	4.4366	5.2240	4.9357	3.7352	1.3323		2.7825	5.1043	6.2898	5.8611	3.9875	2.0751	1.0808	1.0818
H9	2.1551	1.0814	2.1334	3.3849	3.8585	3.3859	2.7607	2.7825		2.4485	4.2750	4.9405	4.2838	3.8201	3.8333	2.2041
H10	3.4008	2.1387	1.0821	2.1482	3.3838	3.8507	4.6612	5.1043	2.4485		2.4771	4.2822	4.9337	5.5398	6.1829	4.6497
H11	3.8923	3.3909	2.1510	1.0817	2.1484	3.3883	5.3599	6.2898	4.2750	2.4771		2.4784	4.2803	5.8661	7.3253	6.2251
H12	3.4057	3.8592	3.3859	2.1467	1.0820	2.1434	4.6126	5.8611	4.9405	4.2822	2.4784		2.4632	4.6507	6.7120	6.2263
H13	2.1454	3.3821	3.8516	3.3850	2.1428	1.0830	2.6555	3.9875	4.2838	4.9337	4.2803	2.4632		2.3237	4.6201	4.6774
H14	2.1569	3.4467	4.5815	4.8058	3.9910	2.6031	1.0857	2.0751	3.8201	5.5398	5.8661	4.6507	2.3237		2.3929	3.0626
H15	3.4811	4.1322	5.5124	6.2513	5.8518	4.5686	2.1016	1.0808	3.8333	6.1829	7.3253	6.7120	4.6201	2.3929		1.8379
H16	2.8288	2.8389	4.1874	5.2130	5.2129	4.2004	2.1234	1.0818	2.2041	4.6497	6.2251	6.2263	4.6774	3.0626	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.903	C1	C2	H9	119.892
C1	C6	C5	121.282	C1	C6	H13	119.040
C1	C7	C8	127.728	C1	C7	H14	114.403
C2	C1	C6	117.910	C2	C1	C7	123.236
C2	C3	C4	120.423	C2	C3	H10	119.651
C3	C2	H9	119.205	C3	C4	C5	119.449
C3	C4	H11	120.217	C4	C3	H10	119.926
C4	C5	C6	120.033	C4	C5	H12	120.148
C5	C4	H11	120.335	C5	C6	H13	119.679
C6	C1	C7	118.854	C6	C5	H12	119.819
C7	C8	H15	120.768	C7	C8	H16	122.842
C8	C7	H14	117.869	H15	C8	H16	116.390

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/cc-pVTZ

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	0.095
2	C	-0.099
3	C	-0.111
4	C	-0.112
5	C	-0.110
6	C	-0.124
7	C	-0.074
8	C	-0.289
9	H	0.097
10	H	0.104
11	H	0.107
12	H	0.105
13	H	0.095
14	H	0.099
15	H	0.114
16	H	0.103

	x	y	z	Total
	0.085	-0.187	0.000	0.205
CHELPG
AIM
ESP

	x	y	z
x	15.503	-2.824	0.000
y	-2.824	18.909	0.000
z	0.000	0.000	6.569

<r²>	276.371
(<r²>)^1/2	16.624

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)