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	hartrees
Energy at 0K	-309.565432
Energy at 298.15K	-309.572901
Nuclear repulsion energy	317.716329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3133	23.26
2	A'	3107	3099	20.85
3	A'	3098	3090	53.55
4	A'	3089	3081	29.58
5	A'	3079	3071	0.20
6	A'	3072	3065	10.29
7	A'	3065	3057	6.89
8	A'	3044	3036	19.74
9	A'	1632	1628	12.44
10	A'	1585	1581	0.49
11	A'	1560	1556	2.77
12	A'	1488	1484	8.79
13	A'	1447	1443	3.09
14	A'	1421	1418	5.38
15	A'	1334	1331	2.15
16	A'	1320	1317	1.07
17	A'	1289	1286	2.19
18	A'	1193	1190	1.95
19	A'	1178	1175	0.22
20	A'	1160	1157	0.18
21	A'	1084	1081	4.30
22	A'	1031	1028	0.58
23	A'	1016	1013	5.07
24	A'	987	985	0.37
25	A'	766	764	0.19
26	A'	620	619	0.03
27	A'	548	547	4.84
28	A'	438	437	0.09
29	A'	232	231	0.47
30	A"	987	985	18.22
31	A"	941	938	0.21
32	A"	912	909	0.06
33	A"	880	878	6.91
34	A"	870	868	38.13
35	A"	811	809	0.59
36	A"	767	765	31.73
37	A"	682	681	44.26
38	A"	632	630	0.13
39	A"	432	431	8.48
40	A"	398	397	0.33
41	A"	196	196	2.05
42	A"	9	9	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.564
C2	-1.016	-0.423
C3	-0.697	-1.784
C4	0.645	-2.201
C5	1.665	-1.240
C6	1.344	0.124
C7	-0.276	2.016
C8	-1.473	2.632
H9	-2.066	-0.123
H10	-1.499	-2.526
H11	0.890	-3.265
H12	2.712	-1.551
H13	2.146	0.868
H14	0.620	2.647
H15	-1.541	3.721
H16	-2.421	2.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4163	2.4492	2.8393	2.4550	1.4146	1.4774	2.5391	2.1768	3.4345	3.9314	3.4397	2.1674	2.1728	3.5131	2.8627
C2	1.4163		1.3980	2.4335	2.8031	2.4230	2.5479	3.0890	1.0916	2.1582	3.4226	3.8955	3.4151	3.4780	4.1768	2.8803
C3	2.4492	1.3980		1.4056	2.4243	2.7943	3.8225	4.4838	2.1522	1.0925	2.1713	3.4175	3.8876	4.6219	5.5691	4.2415
C4	2.8393	2.4335	1.4056		1.4018	2.4280	4.3159	5.2771	3.4158	2.1683	1.0921	2.1670	3.4159	4.8475	6.3128	5.2753
C5	2.4550	2.8031	2.4243	1.4018		1.4010	3.7901	4.9841	3.8946	3.4155	2.1688	1.0924	2.1613	4.0242	5.9069	5.2722
C6	1.4146	2.4230	2.7943	2.4280	1.4010		2.4906	3.7721	3.4190	3.8868	3.4197	2.1628	1.0933	2.6243	4.6115	4.2486
C7	1.4774	2.5479	3.8225	4.3159	3.7901	2.4906		1.3465	2.7882	4.7033	5.4079	4.6531	2.6804	1.0961	2.1237	2.1464
C8	2.5391	3.0890	4.4838	5.2771	4.9841	3.7721	1.3465		2.8181	5.1586	6.3534	5.9177	4.0263	2.0931	1.0907	1.0916
H9	2.1768	1.0916	2.1522	3.4158	3.8946	3.4190	2.7882	2.8181		2.4695	4.3142	4.9870	4.3265	3.8576	3.8792	2.2427
H10	3.4345	2.1582	1.0925	2.1683	3.4155	3.8868	4.7033	5.1586	2.4695		2.5005	4.3224	4.9801	5.5898	6.2473	4.7091
H11	3.9314	3.4226	2.1713	1.0921	2.1688	3.4197	5.4079	6.3534	4.3142	2.5005		2.5017	4.3194	5.9179	7.3973	6.2977
H12	3.4397	3.8955	3.4175	2.1670	1.0924	2.1628	4.6531	5.9177	4.9870	4.3224	2.5017		2.4841	4.6901	6.7743	6.2947
H13	2.1674	3.4151	3.8876	3.4159	2.1613	1.0933	2.6804	4.0263	4.3265	4.9801	4.3194	2.4841		2.3437	4.6626	4.7284
H14	2.1728	3.4780	4.6219	4.8475	4.0242	2.6243	1.0961	2.0931	3.8576	5.5898	5.9179	4.6901	2.3437		2.4140	3.0914
H15	3.5131	4.1768	5.5691	6.3128	5.9069	4.6115	2.1237	1.0907	3.8792	6.2473	7.3973	6.7743	4.6626	2.4140		1.8516
H16	2.8627	2.8803	4.2415	5.2753	5.2722	4.2486	2.1464	1.0916	2.2427	4.7091	6.2977	6.2947	4.7284	3.0914	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.978	C1	C2	H9	119.889
C1	C6	C5	121.360	C1	C6	H13	119.038
C1	C7	C8	128.041	C1	C7	H14	114.378
C2	C1	C6	117.717	C2	C1	C7	123.393
C2	C3	C4	120.452	C2	C3	H10	119.625
C3	C2	H9	119.133	C3	C4	C5	119.435
C3	C4	H11	120.234	C4	C3	H10	119.923
C4	C5	C6	120.057	C4	C5	H12	120.136
C5	C4	H11	120.332	C5	C6	H13	119.602
C6	C1	C7	118.890	C6	C5	H12	119.806
C7	C8	H15	120.876	C7	C8	H16	123.033
C8	C7	H14	117.580	H15	C8	H16	116.091

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/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	0.083
2	C	-0.186
3	C	-0.181
4	C	-0.169
5	C	-0.178
6	C	-0.201
7	C	-0.198
8	C	-0.401
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.172
15	H	0.193
16	H	0.187

	x	y	z
x	15.421	-2.964	-0.001
y	-2.964	19.258	-0.002
z	-0.001	-0.002	5.381

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)