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	hartrees
Energy at 0K	-307.534666
Energy at 298.15K	-307.542329
Nuclear repulsion energy	317.740235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3148	12.52
2	A'	3149	3121	11.44
3	A'	3136	3108	23.70
4	A'	3128	3100	6.76
5	A'	3118	3090	0.60
6	A'	3111	3082	6.34
7	A'	3094	3066	2.40
8	A'	3075	3047	12.33
9	A'	1645	1630	8.78
10	A'	1586	1571	0.53
11	A'	1564	1549	3.12
12	A'	1500	1487	12.63
13	A'	1469	1455	3.05
14	A'	1446	1433	10.12
15	A'	1362	1349	3.86
16	A'	1339	1326	0.05
17	A'	1308	1296	1.71
18	A'	1217	1206	1.90
19	A'	1202	1191	1.00
20	A'	1195	1184	0.74
21	A'	1101	1091	4.50
22	A'	1045	1036	2.74
23	A'	1032	1022	4.47
24	A'	1007	998	0.87
25	A'	776	769	0.46
26	A'	636	630	0.02
27	A'	558	553	3.09
28	A'	448	444	0.09
29	A'	235	233	0.35
30	A"	1001	992	19.24
31	A"	981	972	1.06
32	A"	953	945	0.07
33	A"	901	893	54.71
34	A"	900	891	2.56
35	A"	825	818	0.60
36	A"	778	771	36.65
37	A"	696	690	54.30
38	A"	642	636	1.48
39	A"	430	426	9.83
40	A"	402	399	0.52
41	A"	201	199	2.61
42	A"	42	42	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.015	-0.423
C3	-0.687	-1.784
C4	0.659	-2.192
C5	1.677	-1.225
C6	1.349	0.138
C7	-0.286	2.015
C8	-1.499	2.602
H9	-2.065	-0.120
H10	-1.484	-2.533
H11	0.911	-3.256
H12	2.726	-1.533
H13	2.143	0.892
H14	0.607	2.653
H15	-1.601	3.690
H16	-2.430	2.027

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4163	2.4477	2.8357	2.4532	1.4154	1.4774	2.5287	2.1760	3.4350	3.9285	3.4399	2.1678	2.1745	3.5108	2.8355
C2	1.4163		1.3998	2.4360	2.8086	2.4296	2.5441	3.0631	1.0931	2.1614	3.4254	3.9017	3.4204	3.4776	4.1543	2.8290
C3	2.4477	1.3998		1.4074	2.4294	2.8005	3.8198	4.4600	2.1599	1.0932	2.1727	3.4223	3.8949	4.6222	5.5495	4.1900
C4	2.8357	2.4360	1.4074		1.4041	2.4308	4.3123	5.2578	3.4229	2.1700	1.0928	2.1691	3.4227	4.8462	6.3018	5.2293
C5	2.4532	2.8086	2.4294	1.4041		1.4022	3.7882	4.9731	3.9017	3.4205	2.1709	1.0931	2.1676	4.0232	5.9077	5.2384
C6	1.4154	2.4296	2.8005	2.4308	1.4022		2.4892	3.7660	3.4242	3.8937	3.4227	2.1651	1.0945	2.6223	4.6171	4.2249
C7	1.4774	2.5441	3.8198	4.3123	3.7882	2.4892		1.3476	2.7792	4.7025	5.4050	4.6538	2.6762	1.0981	2.1294	2.1440
C8	2.5287	3.0631	4.4600	5.2578	4.9731	3.7660	1.3476		2.7803	5.1344	6.3340	5.9115	4.0236	2.1071	1.0930	1.0942
H9	2.1760	1.0931	2.1599	3.4229	3.9017	3.4242	2.7792	2.7803		2.4813	4.3227	4.9948	4.3282	3.8517	3.8386	2.1779
H10	3.4350	2.1614	1.0932	2.1700	3.4205	3.8937	4.7025	5.1344	2.4813		2.5011	4.3266	4.9881	5.5917	6.2237	4.6564
H11	3.9285	3.4254	2.1727	1.0928	2.1709	3.4227	5.4050	6.3340	4.3227	2.5011		2.5030	4.3273	5.9172	7.3861	6.2503
H12	3.4399	3.9017	3.4223	2.1691	1.0931	2.1651	4.6538	5.9115	4.9948	4.3266	2.5030		2.4938	4.6918	6.7822	6.2652
H13	2.1678	3.4204	3.8949	3.4227	2.1676	1.0945	2.6762	4.0236	4.3282	4.9881	4.3273	2.4938		2.3370	4.6739	4.7118
H14	2.1745	3.4776	4.6222	4.8462	4.0232	2.6223	1.0981	2.1071	3.8517	5.5917	5.9172	4.6918	2.3370		2.4393	3.1013
H15	3.5108	4.1543	5.5495	6.3018	5.9077	4.6171	2.1294	1.0930	3.8386	6.2237	7.3861	6.7822	4.6739	2.4393		1.8586
H16	2.8355	2.8290	4.1900	5.2293	5.2384	4.2249	2.1440	1.0942	2.1779	4.6564	6.2503	6.2652	4.7118	3.1013	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.725	C1	C2	H9	119.696
C1	C6	C5	121.076	C1	C6	H13	118.923
C1	C7	C8	126.983	C1	C7	H14	114.390
C2	C1	C6	118.191	C2	C1	C7	123.080
C2	C3	C4	120.403	C2	C3	H10	119.715
C3	C2	H9	119.578	C3	C4	C5	119.564
C3	C4	H11	120.164	C4	C3	H10	119.881
C4	C5	C6	120.041	C4	C5	H12	120.088
C5	C4	H11	120.272	C5	C6	H13	120.001
C6	C1	C7	118.729	C6	C5	H12	119.871
C7	C8	H15	121.149	C7	C8	H16	122.474
C8	C7	H14	118.627	H15	C8	H16	116.377

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBE/3-21G

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	-0.017
2	C	-0.199
3	C	-0.194
4	C	-0.196
5	C	-0.196
6	C	-0.193
7	C	-0.185
8	C	-0.398
9	H	0.195
10	H	0.199
11	H	0.198
12	H	0.198
13	H	0.193
14	H	0.196
15	H	0.203
16	H	0.196

	x	y	z	Total
	0.049	-0.118	0.000	0.128
CHELPG
AIM
ESP

	x	y	z
x	13.989	-2.757	0.000
y	-2.757	17.379	0.000
z	0.000	0.000	3.082

<r²>	279.789
(<r²>)^1/2	16.727

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)