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	hartrees
Energy at 0K	-309.522116
Energy at 298.15K	-309.529692
Nuclear repulsion energy	316.847076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3145	16.54
2	A'	3123	3107	16.95
3	A'	3115	3098	38.77
4	A'	3107	3090	18.77
5	A'	3097	3081	0.18
6	A'	3090	3074	9.84
7	A'	3082	3066	4.43
8	A'	3061	3045	17.88
9	A'	1629	1621	18.83
10	A'	1584	1575	0.85
11	A'	1559	1551	2.35
12	A'	1484	1476	6.31
13	A'	1442	1434	2.19
14	A'	1417	1409	4.30
15	A'	1330	1323	0.39
16	A'	1325	1318	3.64
17	A'	1289	1282	1.21
18	A'	1192	1185	1.66
19	A'	1176	1170	0.11
20	A'	1156	1150	0.14
21	A'	1081	1076	5.03
22	A'	1027	1022	0.33
23	A'	1011	1005	6.40
24	A'	982	976	0.21
25	A'	763	759	0.14
26	A'	616	613	0.04
27	A'	545	542	4.96
28	A'	436	434	0.11
29	A'	231	229	0.43
30	A"	992	987	17.30
31	A"	960	955	0.38
32	A"	942	937	0.02
33	A"	893	888	3.41
34	A"	882	877	41.24
35	A"	823	818	0.40
36	A"	768	764	37.31
37	A"	686	682	41.15
38	A"	632	629	0.05
39	A"	435	432	9.70
40	A"	402	399	0.30
41	A"	201	200	1.90
42	A"	52	52	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.566
C2	-1.019	-0.423
C3	-0.698	-1.789
C4	0.649	-2.207
C5	1.672	-1.241
C6	1.349	0.127
C7	-0.277	2.019
C8	-1.482	2.636
H9	-2.069	-0.122
H10	-1.500	-2.532
H11	0.895	-3.272
H12	2.721	-1.551
H13	2.150	0.873
H14	0.620	2.651
H15	-1.550	3.726
H16	-2.429	2.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4200	2.4563	2.8478	2.4621	1.4185	1.4796	2.5459	2.1807	3.4423	3.9409	3.4475	2.1718	2.1750	3.5200	2.8687
C2	1.4200		1.4030	2.4421	2.8127	2.4309	2.5525	3.0943	1.0927	2.1633	3.4321	3.9061	3.4236	3.4834	4.1833	2.8833
C3	2.4563	1.4030		1.4106	2.4329	2.8040	3.8315	4.4941	2.1584	1.0935	2.1767	3.4272	3.8984	4.6313	5.5807	4.2492
C4	2.8478	2.4421	1.4106		1.4069	2.4366	4.3265	5.2912	3.4258	2.1740	1.0932	2.1729	3.4258	4.8577	6.3276	5.2871
C5	2.4621	2.8127	2.4329	1.4069		1.4059	3.7989	4.9981	3.9053	3.4252	2.1744	1.0934	2.1672	4.0317	5.9210	5.2849
C6	1.4185	2.4309	2.8040	2.4366	1.4059		2.4951	3.7826	3.4273	3.8975	3.4292	2.1677	1.0944	2.6269	4.6215	4.2585
C7	1.4796	2.5525	3.8315	4.3265	3.7989	2.4951		1.3531	2.7922	4.7130	5.4196	4.6624	2.6846	1.0971	2.1292	2.1532
C8	2.5459	3.0943	4.4941	5.2912	4.9981	3.7826	1.3531		2.8203	5.1686	6.3684	5.9326	4.0372	2.1015	1.0921	1.0932
H9	2.1807	1.0927	2.1584	3.4258	3.9053	3.4273	2.7922	2.8203		2.4764	4.3255	4.9987	4.3350	3.8627	3.8832	2.2428
H10	3.4423	2.1633	1.0935	2.1740	3.4252	3.8975	4.7130	5.1686	2.4764		2.5071	4.3336	4.9919	5.5999	6.2587	4.7162
H11	3.9409	3.4321	2.1767	1.0932	2.1744	3.4292	5.4196	6.3684	4.3255	2.5071		2.5087	4.3305	5.9291	7.4131	6.3103
H12	3.4475	3.9061	3.4272	2.1729	1.0934	2.1677	4.6624	5.9326	4.9987	4.3336	2.5087		2.4903	4.6981	6.7892	6.3083
H13	2.1718	3.4236	3.8984	3.4258	2.1672	1.0944	2.6846	4.0372	4.3350	4.9919	4.3305	2.4903		2.3459	4.6727	4.7389
H14	2.1750	3.4834	4.6313	4.8577	4.0317	2.6269	1.0971	2.1015	3.8627	5.5999	5.9291	4.6981	2.3459		2.4218	3.1000
H15	3.5200	4.1833	5.5807	6.3276	5.9210	4.6215	2.1292	1.0921	3.8832	6.2587	7.4131	6.7892	4.6727	2.4218		1.8562
H16	2.8687	2.8833	4.2492	5.2871	5.2849	4.2585	2.1532	1.0932	2.2428	4.7162	6.3103	6.3083	4.7389	3.1000	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.938	C1	C2	H9	119.860
C1	C6	C5	121.316	C1	C6	H13	119.035
C1	C7	C8	127.936	C1	C7	H14	114.332
C2	C1	C6	117.829	C2	C1	C7	123.343
C2	C3	C4	120.442	C2	C3	H10	119.603
C3	C2	H9	119.203	C3	C4	C5	119.422
C3	C4	H11	120.236	C4	C3	H10	119.955
C4	C5	C6	120.053	C4	C5	H12	120.172
C5	C4	H11	120.342	C5	C6	H13	119.649
C6	C1	C7	118.828	C6	C5	H12	119.775
C7	C8	H15	120.726	C7	C8	H16	122.982
C8	C7	H14	117.731	H15	C8	H16	116.292

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/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	0.480
2	C	-0.405
3	C	-0.154
4	C	-0.114
5	C	-0.070
6	C	-0.194
7	C	-0.013
8	C	-0.411
9	H	0.096
10	H	0.108
11	H	0.108
12	H	0.109
13	H	0.103
14	H	0.105
15	H	0.130
16	H	0.121

	x	y	z	Total
	0.094	-0.219	0.000	0.238
CHELPG
AIM
ESP

	x	y	z
x	16.613	-3.171	-0.006
y	-3.171	20.509	-0.011
z	-0.006	-0.011	8.256

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

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

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)