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	hartrees
Energy at 0K	-309.673939
Energy at 298.15K	-309.681687
Nuclear repulsion energy	319.151727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3129	13.60
2	A'	3208	3093	13.07
3	A'	3199	3085	31.54
4	A'	3191	3077	15.28
5	A'	3181	3068	0.24
6	A'	3174	3061	8.22
7	A'	3163	3050	2.86
8	A'	3147	3034	15.55
9	A'	1695	1634	17.32
10	A'	1650	1591	1.72
11	A'	1623	1565	2.96
12	A'	1533	1478	8.59
13	A'	1487	1433	3.43
14	A'	1457	1405	5.16
15	A'	1366	1317	1.26
16	A'	1358	1309	2.30
17	A'	1324	1277	1.88
18	A'	1229	1185	2.09
19	A'	1208	1165	0.06
20	A'	1184	1142	0.16
21	A'	1114	1074	5.48
22	A'	1059	1021	0.26
23	A'	1040	1003	7.14
24	A'	1012	976	0.09
25	A'	787	759	0.15
26	A'	633	610	0.04
27	A'	559	539	5.15
28	A'	448	432	0.12
29	A'	236	228	0.43
30	A"	1027	991	16.82
31	A"	1000	964	0.46
32	A"	982	947	0.02
33	A"	929	895	15.49
34	A"	927	894	34.63
35	A"	853	822	0.47
36	A"	794	765	42.04
37	A"	708	683	43.46
38	A"	653	629	0.05
39	A"	447	431	10.19
40	A"	414	399	0.36
41	A"	206	198	2.16
42	A"	38	37	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.561
C2	-1.010	-0.421
C3	-0.689	-1.777
C4	0.649	-2.189
C5	1.663	-1.229
C6	1.339	0.129
C7	-0.280	2.007
C8	-1.477	2.612
H9	-2.054	-0.124
H10	-1.485	-2.517
H11	0.895	-3.247
H12	2.705	-1.535
H13	2.133	0.871
H14	0.608	2.638
H15	-1.551	3.694
H16	-2.415	2.064

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4085	2.4372	2.8254	2.4428	1.4067	1.4733	2.5278	2.1649	3.4169	3.9114	3.4219	2.1558	2.1650	3.4966	2.8450
C2	1.4085		1.3931	2.4242	2.7918	2.4122	2.5357	3.0689	1.0857	2.1486	3.4078	3.8780	3.3985	3.4613	4.1511	2.8553
C3	2.4372	1.3931		1.4002	2.4149	2.7832	3.8062	4.4590	2.1436	1.0864	2.1613	3.4027	3.8705	4.6022	5.5388	4.2110
C4	2.8254	2.4242	1.4002		1.3963	2.4188	4.2979	5.2508	3.4016	2.1587	1.0860	2.1574	3.4015	4.8278	6.2815	5.2421
C5	2.4428	2.7918	2.4149	1.3963		1.3961	3.7744	4.9610	3.8774	3.4007	2.1589	1.0863	2.1524	4.0086	5.8796	5.2416
C6	1.4067	2.4122	2.7832	2.4188	1.3961		2.4794	3.7544	3.4021	3.8696	3.4050	2.1532	1.0873	2.6136	4.5896	4.2235
C7	1.4733	2.5357	3.8062	4.2979	3.7744	2.4794		1.3415	2.7727	4.6816	5.3838	4.6322	2.6672	1.0897	2.1127	2.1362
C8	2.5278	3.0689	4.4590	5.2508	4.9610	3.7544	1.3415		2.7957	5.1285	6.3209	5.8898	4.0083	2.0859	1.0850	1.0861
H9	2.1649	1.0857	2.1436	3.4016	3.8774	3.4021	2.7727	2.7957		2.4597	4.2954	4.9636	4.3038	3.8363	3.8510	2.2175
H10	3.4169	2.1486	1.0864	2.1587	3.4007	3.8696	4.6816	5.1285	2.4597		2.4895	4.3031	4.9568	5.5639	6.2114	4.6743
H11	3.9114	3.4078	2.1613	1.0860	2.1589	3.4050	5.3838	6.3209	4.2954	2.4895		2.4908	4.3003	5.8924	7.3598	6.2583
H12	3.4219	3.8780	3.4027	2.1574	1.0863	2.1532	4.6322	5.8898	4.9636	4.3031	2.4908		2.4736	4.6707	6.7428	6.2587
H13	2.1558	3.3985	3.8705	3.4015	2.1524	1.0873	2.6672	4.0083	4.3038	4.9568	4.3003	2.4736		2.3342	4.6419	4.7025
H14	2.1650	3.4613	4.6022	4.8278	4.0086	2.6136	1.0897	2.0859	3.8363	5.5639	5.8924	4.6707	2.3342		2.4041	3.0777
H15	3.4966	4.1511	5.5388	6.2815	5.8796	4.5896	2.1127	1.0850	3.8510	6.2114	7.3598	6.7428	4.6419	2.4041		1.8450
H16	2.8450	2.8553	4.2110	5.2421	5.2416	4.2235	2.1362	1.0861	2.2175	4.6743	6.2583	6.2587	4.7025	3.0777	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.901	C1	C2	H9	119.896
C1	C6	C5	121.280	C1	C6	H13	119.078
C1	C7	C8	127.741	C1	C7	H14	114.452
C2	C1	C6	117.929	C2	C1	C7	123.250
C2	C3	C4	120.423	C2	C3	H10	119.617
C3	C2	H9	119.203	C3	C4	C5	119.433
C3	C4	H11	120.232	C4	C3	H10	119.961
C4	C5	C6	120.034	C4	C5	H12	120.174
C5	C4	H11	120.335	C5	C6	H13	119.642
C6	C1	C7	118.821	C6	C5	H12	119.792
C7	C8	H15	120.702	C7	C8	H16	122.926
C8	C7	H14	117.807	H15	C8	H16	116.371

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/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	0.483
2	C	-0.367
3	C	-0.168
4	C	-0.136
5	C	-0.090
6	C	-0.233
7	C	-0.136
8	C	-0.346
9	H	0.113
10	H	0.125
11	H	0.125
12	H	0.126
13	H	0.120
14	H	0.119
15	H	0.138
16	H	0.127

	x	y	z	Total
	0.087	-0.197	0.000	0.216
CHELPG
AIM
ESP

	x	y	z
x	15.996	-2.968	0.000
y	-2.968	19.280	0.000
z	0.000	0.000	7.963

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)