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	hartrees
Energy at 0K	-307.653531
Energy at 298.15K	-307.661798
Nuclear repulsion energy	321.876902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3065	20.58
2	A	3353	3046	7.58
3	A	3345	3039	39.25
4	A	3334	3029	32.75
5	A	3322	3018	1.15
6	A	3315	3011	7.20
7	A	3302	3000	6.27
8	A	3288	2987	9.87
9	A	1842	1674	9.32
10	A	1792	1628	5.35
11	A	1761	1600	5.16
12	A	1653	1502	17.12
13	A	1599	1453	5.19
14	A	1565	1422	7.54
15	A	1468	1334	1.49
16	A	1434	1302	1.13
17	A	1336	1214	3.48
18	A	1299	1180	0.64
19	A	1291	1173	0.02
20	A	1207	1097	3.01
21	A	1175	1067	2.29
22	A	1132	1028	11.42
23	A	1129	1026	3.08
24	A	1113	1011	0.53
25	A	1112	1010	3.93
26	A	1096	996	0.05
27	A	1081	982	0.40
28	A	1058	961	54.10
29	A	1033	938	3.42
30	A	945	859	0.17
31	A	872	793	44.52
32	A	834	758	1.06
33	A	776	705	46.24
34	A	715	649	0.21
35	A	677	615	0.04
36	A	600	545	6.39
37	A	501	455	8.86
38	A	461	419	2.02
39	A	452	411	0.16
40	A	252	229	1.05
41	A	215	196	2.00
42	A	52	47	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	-0.213	-0.060
C2	-0.001	1.085	-0.085
C3	-1.362	1.313	-0.028
C4	-2.249	0.250	0.049
C5	-1.760	-1.043	0.063
C6	-0.395	-1.270	0.004
C7	1.957	-0.509	-0.106
C8	2.948	0.329	0.138
H9	0.669	1.922	-0.164
H10	-1.733	2.322	-0.051
H11	-3.308	0.430	0.091
H12	-2.438	-1.877	0.117
H13	-0.024	-2.280	0.014
H14	2.201	-1.530	-0.350
H15	3.971	0.001	0.077
H16	2.789	1.356	0.414

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3941	2.4125	2.7960	2.4170	1.3904	1.4807	2.5089	2.1436	3.3830	3.8713	3.3864	2.1355	2.1660	3.4733	2.8098
C2	1.3941		1.3810	2.4021	2.7655	2.3894	2.5246	3.0525	1.0744	2.1292	3.3761	3.8410	3.3669	3.4294	4.1197	2.8465
C3	2.4125	1.3810		1.3871	2.3917	2.7582	3.7864	4.4239	2.1239	1.0756	2.1406	3.3698	3.8343	4.5698	5.4921	4.1738
C4	2.7960	2.4021	1.3871		1.3823	2.3975	4.2760	5.1983	3.3695	2.1381	1.0753	2.1360	3.3689	4.8093	6.2242	5.1703
C5	2.4170	2.7655	2.3917	1.3823		1.3852	3.7585	4.9046	3.8397	3.3676	2.1374	1.0755	2.1319	4.0123	5.8249	5.1547
C6	1.3904	2.3894	2.7582	2.3975	1.3852		2.4736	3.7078	3.3684	3.8338	3.3741	2.1342	1.0762	2.6328	4.5470	4.1469
C7	1.4807	2.5246	3.7864	4.2760	3.7585	2.4736		1.3210	2.7518	4.6515	5.3513	4.6074	2.6596	1.0783	2.0856	2.1076
C8	2.5089	3.0525	4.4239	5.1983	4.9046	3.7078	1.3210		2.7974	5.0918	6.2571	5.8199	3.9568	2.0625	1.0753	1.0757
H9	2.1436	1.0744	2.1239	3.3695	3.8397	3.3684	2.7518	2.7974		2.4379	4.2548	4.9152	4.2625	3.7819	3.8274	2.2689
H10	3.3830	2.1292	1.0756	2.1381	3.3676	3.8338	4.6515	5.0918	2.4379		2.4655	4.2611	4.9099	5.5149	6.1594	4.6473
H11	3.8713	3.3761	2.1406	1.0753	2.1374	3.3741	5.3513	6.2571	4.2548	2.4655		2.4660	4.2585	5.8642	7.2911	6.1748
H12	3.3864	3.8410	3.3698	2.1360	1.0755	2.1342	4.6074	5.8199	4.9152	4.2611	2.4660		2.4490	4.6750	6.6777	6.1525
H13	2.1355	3.3669	3.8343	3.3689	2.1319	1.0762	2.6596	3.9568	4.2625	4.9099	4.2585	2.4490		2.3763	4.6006	4.6145
H14	2.1660	3.4294	4.5698	4.8093	4.0123	2.6328	1.0783	2.0625	3.7819	5.5149	5.8642	4.6750	2.3763		2.3789	3.0434
H15	3.4733	4.1197	5.4921	6.2242	5.8249	4.5470	2.0856	1.0753	3.8274	6.1594	7.2911	6.6777	4.6006	2.3789		1.8294
H16	2.8098	2.8465	4.1738	5.1703	5.1547	4.1469	2.1076	1.0757	2.2689	4.6473	6.1748	6.1525	4.6145	3.0434	1.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.764	C1	C2	H9	119.988
C1	C6	C5	121.106	C1	C6	H13	119.397
C1	C7	C8	127.052	C1	C7	H14	114.744
C2	C1	C6	118.218	C2	C1	C7	122.828
C2	C3	C4	120.397	C2	C3	H10	119.643
C3	C2	H9	119.242	C3	C4	C5	119.448
C3	C4	H11	120.220	C4	C3	H10	119.959
C4	C5	C6	120.060	C4	C5	H12	120.178
C5	C4	H11	120.331	C5	C6	H13	119.496
C6	C1	C7	118.954	C6	C5	H12	119.762
C7	C8	H15	120.654	C7	C8	H16	122.809
C8	C7	H14	118.196	H15	C8	H16	116.535

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/6-311G**

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	-0.041
2	C	-0.099
3	C	-0.079
4	C	-0.103
5	C	-0.083
6	C	-0.092
7	C	-0.113
8	C	-0.178
9	H	0.094
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.090
14	H	0.095
15	H	0.112
16	H	0.102

	x	y	z	Total
	-0.137	-0.013	-0.008	0.138
CHELPG
AIM
ESP

	x	y	z
x	17.990	0.951	0.126
y	0.951	12.888	0.211
z	0.126	0.211	5.662

<r²>	274.518
(<r²>)^1/2	16.569

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)