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	hartrees
Energy at 0K	-309.591000
Energy at 298.15K	-309.598755
Nuclear repulsion energy	320.131189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3121	10.16
2	A'	3244	3087	23.31
3	A'	3228	3072	19.70
4	A'	3223	3068	10.50
5	A'	3213	3058	0.37
6	A'	3205	3050	6.95
7	A'	3190	3036	1.39
8	A'	3176	3023	18.29
9	A'	1719	1636	15.73
10	A'	1679	1598	1.53
11	A'	1651	1571	2.46
12	A'	1545	1470	10.40
13	A'	1496	1424	5.02
14	A'	1462	1391	5.68
15	A'	1385	1319	0.43
16	A'	1365	1300	2.86
17	A'	1330	1266	1.49
18	A'	1242	1182	2.47
19	A'	1213	1154	0.14
20	A'	1189	1132	0.03
21	A'	1123	1069	7.55
22	A'	1068	1017	1.14
23	A'	1046	995	9.01
24	A'	1019	970	0.02
25	A'	794	756	0.15
26	A'	632	602	0.11
27	A'	559	532	5.10
28	A'	449	428	0.13
29	A'	235	224	0.52
30	A"	1034	984	17.49
31	A"	1009	960	0.62
32	A"	991	944	0.02
33	A"	938	893	52.38
34	A"	935	890	2.07
35	A"	859	818	0.61
36	A"	800	762	45.27
37	A"	712	678	46.68
38	A"	657	626	0.00
39	A"	446	424	10.40
40	A"	412	392	0.44
41	A"	205	195	2.38
42	A"	28	26	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.006	-0.420
C3	-0.685	-1.771
C4	0.649	-2.181
C5	1.659	-1.223
C6	1.335	0.131
C7	-0.280	2.001
C8	-1.477	2.599
H9	-2.049	-0.123
H10	-1.479	-2.511
H11	0.896	-3.237
H12	2.700	-1.528
H13	2.127	0.873
H14	0.606	2.633
H15	-1.554	3.680
H16	-2.411	2.047

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4035	2.4287	2.8153	2.4343	1.4016	1.4688	2.5184	2.1598	3.4075	3.9001	3.4125	2.1506	2.1611	3.4867	2.8335
C2	1.4035		1.3889	2.4165	2.7832	2.4046	2.5270	3.0551	1.0846	2.1439	3.3990	3.8682	3.3899	3.4524	4.1362	2.8392
C3	2.4287	1.3889		1.3957	2.4074	2.7745	3.7935	4.4411	2.1392	1.0851	2.1561	3.3941	3.8607	4.5897	5.5199	4.1904
C4	2.8153	2.4165	1.3957		1.3919	2.4111	4.2833	5.2308	3.3932	2.1536	1.0848	2.1524	3.3931	4.8141	6.2610	5.2191
C5	2.4343	2.7832	2.4074	1.3919		1.3919	3.7617	4.9433	3.8678	3.3921	2.1538	1.0850	2.1479	3.9973	5.8618	5.2209
C6	1.4016	2.4046	2.7745	2.4111	1.3919		2.4707	3.7410	3.3936	3.8597	3.3963	2.1485	1.0862	2.6064	4.5763	4.2076
C7	1.4688	2.5270	3.7935	4.2833	3.7617	2.4707		1.3377	2.7641	4.6682	5.3680	4.6189	2.6585	1.0886	2.1079	2.1313
C8	2.5184	3.0551	4.4411	5.2308	4.9433	3.7410	1.3377		2.7816	5.1098	6.2996	5.8717	3.9959	2.0826	1.0838	1.0850
H9	2.1598	1.0846	2.1392	3.3932	3.8678	3.3936	2.7641	2.7816		2.4548	4.2860	4.9528	4.2941	3.8272	3.8351	2.2005
H10	3.4075	2.1439	1.0851	2.1536	3.3921	3.8597	4.6682	5.1098	2.4548		2.4836	4.2932	4.9459	5.5506	6.1912	4.6525
H11	3.9001	3.3990	2.1561	1.0848	2.1538	3.3963	5.3680	6.2996	4.2860	2.4836		2.4850	4.2909	5.8774	7.3380	6.2338
H12	3.4125	3.8682	3.3941	2.1524	1.0850	2.1485	4.6189	5.8717	4.9528	4.2932	2.4850		2.4688	4.6587	6.7248	6.2375
H13	2.1506	3.3899	3.8607	3.3931	2.1479	1.0862	2.6585	3.9959	4.2941	4.9459	4.2909	2.4688		2.3266	4.6296	4.6879
H14	2.1611	3.4524	4.5897	4.8141	3.9973	2.6064	1.0886	2.0826	3.8272	5.5506	5.8774	4.6587	2.3266		2.4003	3.0731
H15	3.4867	4.1362	5.5199	6.2610	5.8618	4.5763	2.1079	1.0838	3.8351	6.1912	7.3380	6.7248	4.6296	2.4003		1.8436
H16	2.8335	2.8392	4.1904	5.2191	5.2209	4.2076	2.1313	1.0850	2.2005	4.6525	6.2338	6.2375	4.6879	3.0731	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.857	C1	C2	H9	119.920
C1	C6	C5	121.244	C1	C6	H13	119.097
C1	C7	C8	127.562	C1	C7	H14	114.532
C2	C1	C6	118.013	C2	C1	C7	123.211
C2	C3	C4	120.413	C2	C3	H10	119.627
C3	C2	H9	119.223	C3	C4	C5	119.454
C3	C4	H11	120.218	C4	C3	H10	119.960
C4	C5	C6	120.018	C4	C5	H12	120.174
C5	C4	H11	120.327	C5	C6	H13	119.659
C6	C1	C7	118.776	C6	C5	H12	119.807
C7	C8	H15	120.678	C7	C8	H16	122.886
C8	C7	H14	117.906	H15	C8	H16	116.436

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: mPW1PW91/6-31+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	0.603
2	C	-0.339
3	C	-0.240
4	C	-0.192
5	C	-0.160
6	C	-0.274
7	C	-0.322
8	C	-0.319
9	H	0.146
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.154
14	H	0.150
15	H	0.163
16	H	0.150

	x	y	z	Total
	0.079	-0.180	0.000	0.197
CHELPG
AIM
ESP

	x	y	z
x	15.416	-2.629	0.028
y	-2.629	18.651	-0.078
z	0.028	-0.078	7.789

<r²>	276.982
(<r²>)^1/2	16.643

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)