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	hartrees
Energy at 0K	-309.769124
Energy at 298.15K	-309.776888
HF Energy	-309.769124
Nuclear repulsion energy	320.675799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3109	11.11
2	A'	3196	3076	11.00
3	A'	3188	3069	27.00
4	A'	3179	3060	13.88
5	A'	3170	3051	0.18
6	A'	3163	3045	6.30
7	A'	3150	3032	2.90
8	A'	3135	3018	12.74
9	A'	1690	1627	15.54
10	A'	1644	1583	1.22
11	A'	1619	1559	3.18
12	A'	1534	1477	9.77
13	A'	1489	1433	4.06
14	A'	1457	1403	5.50
15	A'	1368	1317	1.89
16	A'	1348	1298	0.83
17	A'	1322	1272	2.59
18	A'	1228	1182	1.81
19	A'	1207	1162	0.10
20	A'	1184	1140	0.20
21	A'	1114	1072	4.72
22	A'	1059	1020	0.17
23	A'	1045	1005	5.52
24	A'	1020	982	0.29
25	A'	790	760	0.11
26	A'	637	613	0.03
27	A'	562	541	5.34
28	A'	450	433	0.11
29	A'	236	228	0.48
30	A"	1033	994	14.03
31	A"	1004	967	0.24
32	A"	988	951	0.02
33	A"	940	905	5.74
34	A"	939	904	40.05
35	A"	857	825	0.34
36	A"	805	775	32.56
37	A"	714	687	43.81
38	A"	660	635	0.01
39	A"	450	433	9.64
40	A"	415	399	0.28
41	A"	206	198	2.01
42	A"	22	21	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.557
C2	-1.005	-0.419
C3	-0.687	-1.767
C4	0.643	-2.178
C5	1.652	-1.225
C6	1.331	0.127
C7	-0.277	2.000
C8	-1.466	2.600
H9	-2.045	-0.123
H10	-1.479	-2.504
H11	0.888	-3.232
H12	2.690	-1.531
H13	2.123	0.865
H14	0.607	2.629
H15	-1.540	3.678
H16	-2.399	2.053

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4011	2.4240	2.8101	2.4301	1.3993	1.4686	2.5145	2.1551	3.4002	3.8918	3.4057	2.1452	2.1589	3.4806	2.8274
C2	1.4011		1.3855	2.4109	2.7769	2.3992	2.5258	3.0541	1.0811	2.1386	3.3906	3.8588	3.3814	3.4481	4.1322	2.8383
C3	2.4240	1.3855		1.3922	2.4014	2.7677	3.7892	4.4366	2.1326	1.0821	2.1505	3.3850	3.8505	4.5829	5.5124	4.1869
C4	2.8101	2.4109	1.3922		1.3883	2.4052	4.2779	5.2233	3.3838	2.1477	1.0817	2.1463	3.3841	4.8073	6.2506	5.2118
C5	2.4301	2.7769	2.4014	1.3883		1.3887	3.7571	4.9349	3.8578	3.3831	2.1480	1.0820	2.1422	3.9927	5.8509	5.2115
C6	1.3993	2.3992	2.7677	2.4052	1.3887		2.4686	3.7343	3.3854	3.8498	3.3876	2.1435	1.0829	2.6050	4.5676	4.1987
C7	1.4686	2.5258	3.7892	4.2779	3.7571	2.4686		1.3325	2.7626	4.6616	5.3595	4.6118	2.6542	1.0853	2.1013	2.1231
C8	2.5145	3.0541	4.4366	5.2233	4.9349	3.7343	1.3325		2.7841	5.1044	6.2892	5.8603	3.9864	2.0737	1.0809	1.0814
H9	2.1551	1.0811	2.1326	3.3838	3.8578	3.3854	2.7626	2.7841		2.4473	4.2739	4.9398	4.2835	3.8221	3.8350	2.2051
H10	3.4002	2.1386	1.0821	2.1477	3.3831	3.8498	4.6616	5.1044	2.4473		2.4766	4.2813	4.9326	5.5411	6.1830	4.6495
H11	3.8918	3.3906	2.1505	1.0817	2.1480	3.3876	5.3595	6.2892	4.2739	2.4766		2.4776	4.2794	5.8676	7.3246	6.2241
H12	3.4057	3.8588	3.3850	2.1463	1.0820	2.1435	4.6118	5.8603	4.9398	4.2813	2.4776		2.4630	4.6525	6.7111	6.2249
H13	2.1452	3.3814	3.8505	3.3841	2.1422	1.0829	2.6542	3.9864	4.2835	4.9326	4.2794	2.4630		2.3254	4.6188	4.6755
H14	2.1589	3.4481	4.5829	4.8073	3.9927	2.6050	1.0853	2.0737	3.8221	5.5411	5.8676	4.6525	2.3254		2.3904	3.0611
H15	3.4806	4.1322	5.5124	6.2506	5.8509	4.5676	2.1013	1.0809	3.8350	6.1830	7.3246	6.7111	4.6188	2.3904		1.8381
H16	2.8274	2.8383	4.1869	5.2118	5.2115	4.1987	2.1231	1.0814	2.2051	4.6495	6.2241	6.2249	4.6755	3.0611	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.889	C1	C2	H9	119.954
C1	C6	C5	121.295	C1	C6	H13	119.048
C1	C7	C8	127.653	C1	C7	H14	114.589
C2	C1	C6	117.906	C2	C1	C7	123.306
C2	C3	C4	120.437	C2	C3	H10	119.636
C3	C2	H9	119.157	C3	C4	C5	119.454
C3	C4	H11	120.225	C4	C3	H10	119.926
C4	C5	C6	120.018	C4	C5	H12	120.136
C5	C4	H11	120.321	C5	C6	H13	119.657
C6	C1	C7	118.788	C6	C5	H12	119.846
C7	C8	H15	120.725	C7	C8	H16	122.834
C8	C7	H14	117.758	H15	C8	H16	116.440

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/Def2TZVPP

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	0.072
2	C	-0.158
3	C	-0.111
4	C	-0.129
5	C	-0.126
6	C	-0.133
7	C	-0.089
8	C	-0.218
9	H	0.116
10	H	0.126
11	H	0.127
12	H	0.125
13	H	0.116
14	H	0.094
15	H	0.106
16	H	0.082

	x	y	z	Total
	0.086	-0.191	0.000	0.209
CHELPG
AIM
ESP

	x	y	z
x	15.736	-2.870	0.000
y	-2.870	19.155	0.000
z	0.000	0.000	7.607

<r²>	276.591
(<r²>)^1/2	16.631

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)