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	hartrees
Energy at 0K	-309.581330
Energy at 298.15K	-309.589232
Nuclear repulsion energy	318.825675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3135	21.94
2	A'	3225	3103	17.83
3	A'	3213	3091	43.56
4	A'	3204	3082	20.56
5	A'	3193	3072	0.17
6	A'	3186	3065	8.98
7	A'	3176	3055	3.76
8	A'	3152	3032	18.81
9	A'	1712	1647	9.32
10	A'	1663	1600	1.20
11	A'	1635	1573	2.88
12	A'	1557	1498	11.31
13	A'	1516	1458	3.25
14	A'	1491	1434	6.80
15	A'	1403	1349	2.99
16	A'	1382	1330	0.34
17	A'	1351	1300	2.06
18	A'	1255	1207	2.52
19	A'	1240	1193	0.23
20	A'	1223	1176	0.17
21	A'	1136	1092	3.92
22	A'	1078	1037	1.22
23	A'	1062	1022	4.90
24	A'	1034	994	0.38
25	A'	800	770	0.26
26	A'	652	628	0.02
27	A'	576	554	4.03
28	A'	459	441	0.08
29	A'	241	231	0.39
30	A"	1053	1013	14.47
31	A"	1027	988	0.37
32	A"	997	959	0.14
33	A"	960	924	53.41
34	A"	951	915	3.97
35	A"	874	841	0.34
36	A"	819	788	37.48
37	A"	727	699	39.43
38	A"	668	643	0.08
39	A"	457	439	6.36
40	A"	422	406	0.30
41	A"	211	203	1.72
42	A"	46	44	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.562
C2	-1.011	-0.422
C3	-0.687	-1.780
C4	0.654	-2.189
C5	1.668	-1.226
C6	1.343	0.133
C7	-0.284	2.008
C8	-1.486	2.608
H9	-2.054	-0.125
H10	-1.480	-2.521
H11	0.902	-3.246
H12	2.710	-1.532
H13	2.135	0.877
H14	0.604	2.640
H15	-1.572	3.689
H16	-2.422	2.056

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4111	2.4408	2.8285	2.4459	1.4097	1.4736	2.5280	2.1659	3.4204	3.9138	3.4248	2.1576	2.1638	3.4995	2.8453
C2	1.4111		1.3953	2.4275	2.7968	2.4179	2.5370	3.0669	1.0851	2.1506	3.4103	3.8823	3.4030	3.4621	4.1494	2.8521
C3	2.4408	1.3953		1.4021	2.4194	2.7889	3.8094	4.4593	2.1465	1.0856	2.1621	3.4060	3.8755	4.6046	5.5397	4.2098
C4	2.8285	2.4275	1.4021		1.3989	2.4224	4.3014	5.2526	3.4052	2.1596	1.0853	2.1587	3.4053	4.8300	6.2857	5.2425
C5	2.4459	2.7968	2.4194	1.3989		1.3976	3.7782	4.9647	3.8818	3.4042	2.1603	1.0855	2.1544	4.0103	5.8872	5.2442
C6	1.4097	2.4179	2.7889	2.4224	1.3976		2.4827	3.7585	3.4065	3.8745	3.4076	2.1542	1.0866	2.6139	4.5981	4.2272
C7	1.4736	2.5370	3.8094	4.3014	3.7782	2.4827		1.3431	2.7718	4.6847	5.3866	4.6365	2.6702	1.0899	2.1174	2.1382
C8	2.5280	3.0669	4.4593	5.2526	4.9647	3.7585	1.3431		2.7905	5.1285	6.3219	5.8941	4.0130	2.0904	1.0848	1.0859
H9	2.1659	1.0851	2.1465	3.4052	3.8818	3.4065	2.7718	2.7905		2.4641	4.2988	4.9674	4.3067	3.8353	3.8438	2.2116
H10	3.4204	2.1506	1.0856	2.1596	3.4042	3.8745	4.6847	5.1285	2.4641		2.4899	4.3053	4.9611	5.5662	6.2105	4.6730
H11	3.9138	3.4103	2.1621	1.0853	2.1603	3.4076	5.3866	6.3219	4.2988	2.4899		2.4915	4.3034	5.8938	7.3630	6.2577
H12	3.4248	3.8823	3.4060	2.1587	1.0855	2.1542	4.6365	5.8941	4.9674	4.3053	2.4915		2.4765	4.6734	6.7522	6.2615
H13	2.1576	3.4030	3.8755	3.4053	2.1544	1.0866	2.6702	4.0130	4.3067	4.9611	4.3034	2.4765		2.3349	4.6527	4.7064
H14	2.1638	3.4621	4.6046	4.8300	4.0103	2.6139	1.0899	2.0904	3.8353	5.5662	5.8938	4.6734	2.3349		2.4158	3.0816
H15	3.4995	4.1494	5.5397	6.2857	5.8872	4.5981	2.1174	1.0848	3.8438	6.2105	7.3630	6.7522	4.6527	2.4158		1.8404
H16	2.8453	2.8521	4.2098	5.2425	5.2442	4.2272	2.1382	1.0859	2.2116	4.6730	6.2577	6.2615	4.7064	3.0816	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.855	C1	C2	H9	119.817
C1	C6	C5	121.211	C1	C6	H13	119.039
C1	C7	C8	127.605	C1	C7	H14	114.316
C2	C1	C6	117.998	C2	C1	C7	123.144
C2	C3	C4	120.400	C2	C3	H10	119.662
C3	C2	H9	119.328	C3	C4	C5	119.489
C3	C4	H11	120.206	C4	C3	H10	119.938
C4	C5	C6	120.047	C4	C5	H12	120.138
C5	C4	H11	120.305	C5	C6	H13	119.749
C6	C1	C7	118.858	C6	C5	H12	119.816
C7	C8	H15	121.048	C7	C8	H16	122.998
C8	C7	H14	118.080	H15	C8	H16	115.954

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/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	0.093
2	C	-0.144
3	C	-0.130
4	C	-0.120
5	C	-0.126
6	C	-0.174
7	C	-0.100
8	C	-0.304
9	H	0.125
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.120
15	H	0.128
16	H	0.127

	x	y	z	Total
	0.087	-0.161	0.000	0.183
CHELPG
AIM
ESP

	x	y	z
x	14.307	-2.712	0.000
y	-2.712	17.377	0.000
z	0.000	0.000	3.652

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)