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	hartrees
Energy at 0K	-309.585639
Energy at 298.15K	-309.593338
Nuclear repulsion energy	320.377758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3113	17.17
2	A	3203	3083	16.74
3	A	3193	3074	39.81
4	A	3184	3066	18.67
5	A	3174	3056	0.23
6	A	3167	3049	8.81
7	A	3153	3035	4.99
8	A	3140	3023	16.83
9	A	1706	1642	11.12
10	A	1663	1601	1.37
11	A	1636	1575	3.23
12	A	1537	1480	11.70
13	A	1490	1434	5.46
14	A	1457	1403	6.59
15	A	1370	1319	0.29
16	A	1362	1311	3.08
17	A	1327	1277	2.04
18	A	1235	1189	2.80
19	A	1209	1164	0.09
20	A	1185	1141	0.16
21	A	1117	1075	5.64
22	A	1062	1022	0.32
23	A	1043	1005	7.44
24	A	1025	987	19.84
25	A	1016	979	0.02
26	A	987	950	0.29
27	A	961	925	0.05
28	A	920	886	13.62
29	A	918	883	36.94
30	A	845	813	0.56
31	A	795	766	37.93
32	A	790	761	0.26
33	A	706	680	49.73
34	A	654	629	0.12
35	A	632	608	0.04
36	A	559	538	4.78
37	A	448	431	0.10
38	A	443	426	10.24
39	A	409	394	0.40
40	A	233	224	0.45
41	A	203	196	2.62
42	A	25	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.514	-0.220	-0.000
C2	-0.009	1.088	-0.000
C3	1.358	1.325	-0.000
C4	2.258	0.261	0.000
C5	1.776	-1.042	0.000
C6	0.405	-1.277	0.000
C7	-1.949	-0.528	-0.000
C8	-2.968	0.334	0.000
H9	-0.691	1.933	-0.000
H10	1.726	2.347	-0.000
H11	3.328	0.450	0.000
H12	2.467	-1.880	0.000
H13	0.036	-2.299	0.000
H14	-2.184	-1.592	-0.000
H15	-3.994	-0.018	0.000
H16	-2.832	1.411	0.000

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4024	2.4267	2.8133	2.4324	1.4007	1.4679	2.5163	2.1598	3.4064	3.8991	3.4115	2.1508	2.1612	3.4864	2.8351
C2	1.4024		1.3867	2.4132	2.7792	2.4014	2.5251	3.0541	1.0856	2.1430	3.3969	3.8653	3.3881	3.4516	4.1363	2.8421
C3	2.4267	1.3867		1.3939	2.4040	2.7707	3.7902	4.4379	2.1372	1.0862	2.1556	3.3917	3.8579	4.5879	5.5179	4.1910
C4	2.8133	2.4132	1.3939		1.3899	2.4080	4.2804	5.2269	3.3902	2.1528	1.0859	2.1515	3.3904	4.8129	6.2586	5.2189
C5	2.4324	2.7792	2.4040	1.3899		1.3901	3.7598	4.9394	3.8647	3.3897	2.1529	1.0861	2.1464	3.9972	5.8599	5.2205
C6	1.4007	2.4014	2.7707	2.4080	1.3901		2.4707	3.7385	3.3917	3.8569	3.3942	2.1477	1.0872	2.6082	4.5760	4.2084
C7	1.4679	2.5251	3.7902	4.2804	3.7598	2.4707		1.3347	2.7630	4.6654	5.3662	4.6180	2.6604	1.0896	2.1077	2.1308
C8	2.5163	3.0541	4.4379	5.2269	4.9394	3.7385	1.3347		2.7820	5.1074	6.2968	5.8685	3.9948	2.0793	1.0848	1.0859
H9	2.1598	1.0856	2.1372	3.3902	3.8647	3.3917	2.7630	2.7820		2.4524	4.2837	4.9508	4.2939	3.8272	3.8360	2.2036
H10	3.4064	2.1430	1.0862	2.1528	3.3897	3.8569	4.6654	5.1074	2.4524		2.4829	4.2916	4.9441	5.5495	6.1897	4.6532
H11	3.8991	3.3969	2.1556	1.0859	2.1529	3.3942	5.3662	6.2968	4.2837	2.4829		2.4840	4.2887	5.8772	7.3367	6.2345
H12	3.4115	3.8653	3.3917	2.1515	1.0861	2.1477	4.6180	5.8685	4.9508	4.2916	2.4840		2.4667	4.6593	6.7237	6.2381
H13	2.1508	3.3881	3.8579	3.3904	2.1464	1.0872	2.6604	3.9948	4.2939	4.9441	4.2887	2.4667		2.3296	4.6307	4.6900
H14	2.1612	3.4516	4.5879	4.8129	3.9972	2.6082	1.0896	2.0793	3.8272	5.5495	5.8772	4.6593	2.3296		2.3985	3.0723
H15	3.4864	4.1363	5.5179	6.2586	5.8599	4.5760	2.1077	1.0848	3.8360	6.1897	7.3367	6.7237	4.6307	2.3985		1.8423
H16	2.8351	2.8421	4.1910	5.2189	5.2205	4.2084	2.1308	1.0859	2.2036	4.6532	6.2345	6.2381	4.6900	3.0723	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.923	C1	C2	H9	119.938
C1	C6	C5	121.291	C1	C6	H13	119.118
C1	C7	C8	127.691	C1	C7	H14	114.549
C2	C1	C6	117.893	C2	C1	C7	123.201
C2	C3	C4	120.423	C2	C3	H10	119.632
C3	C2	H9	119.139	C3	C4	C5	119.436
C3	C4	H11	120.237	C4	C3	H10	119.945
C4	C5	C6	120.034	C4	C5	H12	120.168
C5	C4	H11	120.327	C5	C6	H13	119.591
C6	C1	C7	118.906	C6	C5	H12	119.798
C7	C8	H15	120.833	C7	C8	H16	123.025
C8	C7	H14	117.761	H15	C8	H16	116.141

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3PW91/6-311G*

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	0.047
2	C	-0.202
3	C	-0.206
4	C	-0.194
5	C	-0.204
6	C	-0.218
7	C	-0.231
8	C	-0.439
9	H	0.204
10	H	0.201
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.200
15	H	0.221
16	H	0.215

	x	y	z	Total
	0.188	-0.001	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	19.632	-0.764	0.000
y	-0.764	13.356	0.000
z	0.000	0.000	5.361

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)