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	hartrees
Energy at 0K	-309.753013
Energy at 298.15K	-309.760776
Nuclear repulsion energy	320.705207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3115	10.26
2	A'	3188	3083	10.42
3	A'	3180	3075	25.55
4	A'	3171	3067	12.82
5	A'	3162	3057	0.35
6	A'	3154	3050	6.04
7	A'	3143	3039	2.63
8	A'	3127	3024	12.13
9	A'	1687	1631	17.30
10	A'	1640	1586	1.46
11	A'	1615	1561	2.94
12	A'	1531	1480	8.81
13	A'	1485	1436	3.55
14	A'	1455	1407	5.54
15	A'	1366	1321	2.04
16	A'	1346	1302	0.62
17	A'	1319	1276	2.54
18	A'	1224	1184	1.68
19	A'	1206	1166	0.20
20	A'	1184	1145	0.21
21	A'	1112	1075	4.67
22	A'	1058	1023	0.17
23	A'	1039	1005	5.69
24	A'	1000	967	0.02
25	A'	784	758	0.08
26	A'	634	613	0.03
27	A'	560	542	5.38
28	A'	449	434	0.12
29	A'	237	229	0.47
30	A"	1034	999	13.78
31	A"	1012	979	0.52
32	A"	998	966	0.01
33	A"	941	910	43.26
34	A"	940	909	1.80
35	A"	859	831	0.35
36	A"	800	774	36.48
37	A"	710	687	39.44
38	A"	655	633	0.09
39	A"	449	434	9.46
40	A"	413	400	0.27
41	A"	205	198	1.88
42	A"	22	21	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.558
C2	-1.003	-0.420
C3	-0.683	-1.769
C4	0.649	-2.177
C5	1.656	-1.221
C6	1.332	0.130
C7	-0.282	1.999
C8	-1.474	2.595
H9	-2.044	-0.125
H10	-1.475	-2.507
H11	0.895	-3.230
H12	2.695	-1.526
H13	2.123	0.870
H14	0.602	2.630
H15	-1.554	3.673
H16	-2.406	2.046

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4015	2.4250	2.8109	2.4308	1.3995	1.4686	2.5148	2.1553	3.4013	3.8927	3.4062	2.1458	2.1574	3.4815	2.8288
C2	1.4015		1.3858	2.4114	2.7776	2.3998	2.5249	3.0524	1.0816	2.1391	3.3913	3.8597	3.3824	3.4468	4.1307	2.8371
C3	2.4250	1.3858		1.3931	2.4027	2.7690	3.7893	4.4352	2.1335	1.0822	2.1513	3.3867	3.8522	4.5824	5.5113	4.1854
C4	2.8109	2.4114	1.3931		1.3888	2.4060	4.2787	5.2232	3.3852	2.1487	1.0819	2.1472	3.3852	4.8070	6.2513	5.2118
C5	2.4308	2.7776	2.4027	1.3888		1.3893	3.7588	4.9362	3.8591	3.3845	2.1485	1.0821	2.1429	3.9927	5.8534	5.2129
C6	1.3995	2.3998	2.7690	2.4060	1.3893		2.4701	3.7357	3.3860	3.8512	3.3886	2.1439	1.0832	2.6045	4.5703	4.2007
C7	1.4686	2.5249	3.7893	4.2787	3.7588	2.4701		1.3327	2.7602	4.6614	5.3606	4.6137	2.6569	1.0858	2.1024	2.1242
C8	2.5148	3.0524	4.4352	5.2232	4.9362	3.7357	1.3327		2.7800	5.1025	6.2892	5.8618	3.9893	2.0761	1.0809	1.0818
H9	2.1553	1.0816	2.1335	3.3852	3.8591	3.3860	2.7602	2.7800		2.4487	4.2755	4.9412	4.2843	3.8199	3.8303	2.2012
H10	3.4013	2.1391	1.0822	2.1487	3.3845	3.8512	4.6614	5.1025	2.4487		2.4777	4.2831	4.9344	5.5406	6.1810	4.6472
H11	3.8927	3.3913	2.1513	1.0819	2.1485	3.3886	5.3606	6.2892	4.2755	2.4777		2.4788	4.2805	5.8675	7.3254	6.2238
H12	3.4062	3.8597	3.3867	2.1472	1.0821	2.1439	4.6137	5.8618	4.9412	4.2831	2.4788		2.4632	4.6527	6.7142	6.2266
H13	2.1458	3.3824	3.8522	3.3852	2.1429	1.0832	2.6569	3.9893	4.2843	4.9344	4.2805	2.4632		2.3259	4.6235	4.6789
H14	2.1574	3.4468	4.5824	4.8070	3.9927	2.6045	1.0858	2.0761	3.8199	5.5406	5.8675	4.6527	2.3259		2.3951	3.0638
H15	3.4815	4.1307	5.5113	6.2513	5.8534	4.5703	2.1024	1.0809	3.8303	6.1810	7.3254	6.7142	4.6235	2.3951		1.8371
H16	2.8288	2.8371	4.1854	5.2118	5.2129	4.2007	2.1242	1.0818	2.2012	4.6472	6.2238	6.2266	4.6789	3.0638	1.8371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.918	C1	C2	H9	119.897
C1	C6	C5	121.296	C1	C6	H13	119.058
C1	C7	C8	127.653	C1	C7	H14	114.423
C2	C1	C6	117.908	C2	C1	C7	123.197
C2	C3	C4	120.401	C2	C3	H10	119.662
C3	C2	H9	119.185	C3	C4	C5	119.468
C3	C4	H11	120.216	C4	C3	H10	119.937
C4	C5	C6	120.010	C4	C5	H12	120.173
C5	C4	H11	120.316	C5	C6	H13	119.646
C6	C1	C7	118.895	C6	C5	H12	119.818
C7	C8	H15	120.814	C7	C8	H16	122.891
C8	C7	H14	117.924	H15	C8	H16	116.295

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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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HF vs MP2 Bad vib. Calc. vs exp. 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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	0.996
2	C	-0.613
3	C	-0.401
4	C	-0.188
5	C	-0.394
6	C	0.073
7	C	-0.221
8	C	-0.310
9	H	0.123
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.124
14	H	0.124
15	H	0.149
16	H	0.141

	x	y	z	Total
	0.079	-0.186	0.000	0.202
CHELPG
AIM
ESP

	x	y	z
x	16.147	-2.886	0.000
y	-2.886	19.693	0.000
z	0.000	0.000	8.554

<r²>	276.623
(<r²>)^1/2	16.632

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)