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	hartrees
Energy at 0K	-307.479039
Energy at 298.15K	-307.487451
Nuclear repulsion energy	321.489982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3086	25.10
2	A	3391	3062	12.31
3	A	3380	3052	43.98
4	A	3368	3041	31.20
5	A	3356	3030	0.38
6	A	3348	3023	10.06
7	A	3339	3015	5.27
8	A	3320	2998	14.16
9	A	1861	1681	7.78
10	A	1809	1633	4.56
11	A	1778	1605	4.50
12	A	1681	1517	18.81
13	A	1633	1475	4.07
14	A	1605	1449	8.54
15	A	1512	1365	2.22
16	A	1475	1331	0.53
17	A	1383	1249	3.55
18	A	1332	1203	1.38
19	A	1331	1202	0.02
20	A	1284	1160	0.48
21	A	1214	1096	3.98
22	A	1183	1068	2.91
23	A	1164	1051	4.40
24	A	1160	1048	2.60
25	A	1146	1035	0.25
26	A	1143	1032	2.81
27	A	1111	1003	10.18
28	A	1105	998	78.69
29	A	1082	977	3.02
30	A	984	889	0.17
31	A	908	820	54.45
32	A	854	771	0.87
33	A	802	724	53.05
34	A	735	664	0.27
35	A	703	635	0.03
36	A	622	562	5.19
37	A	514	465	8.22
38	A	477	430	1.80
39	A	466	420	0.19
40	A	258	233	0.86
41	A	222	200	1.99
42	A	51	46	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	-0.216	-0.056
C2	0.003	1.086	-0.080
C3	-1.361	1.318	-0.026
C4	-2.251	0.255	0.046
C5	-1.765	-1.043	0.059
C6	-0.398	-1.274	0.005
C7	1.955	-0.514	-0.099
C8	2.953	0.330	0.129
H9	0.675	1.919	-0.154
H10	-1.729	2.326	-0.047
H11	-3.308	0.437	0.085
H12	-2.444	-1.873	0.109
H13	-0.030	-2.283	0.015
H14	2.195	-1.538	-0.329
H15	3.974	0.007	0.071
H16	2.799	1.359	0.389

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3964	2.4182	2.8017	2.4222	1.3947	1.4774	2.5115	2.1434	3.3865	3.8747	3.3898	2.1370	2.1599	3.4752	2.8154
C2	1.3964		1.3848	2.4064	2.7711	2.3947	2.5234	3.0521	1.0724	2.1310	3.3785	3.8443	3.3698	3.4274	4.1176	2.8478
C3	2.4182	1.3848		1.3890	2.3972	2.7646	3.7887	4.4282	2.1259	1.0733	2.1403	3.3724	3.8387	4.5705	5.4946	4.1806
C4	2.8017	2.4064	1.3890		1.3863	2.4023	4.2785	5.2058	3.3721	2.1379	1.0730	2.1371	3.3722	4.8086	6.2307	5.1813
C5	2.4222	2.7711	2.3972	1.3863		1.3868	3.7607	4.9143	3.8433	3.3709	2.1386	1.0732	2.1322	4.0092	5.8345	5.1685
C6	1.3947	2.3947	2.7646	2.4023	1.3868		2.4751	3.7174	3.3716	3.8378	3.3762	2.1341	1.0741	2.6279	4.5568	4.1599
C7	1.4774	2.5234	3.7887	4.2785	3.7607	2.4751		1.3267	2.7497	4.6519	5.3514	4.6088	2.6613	1.0765	2.0923	2.1120
C8	2.5115	3.0521	4.4282	5.2058	4.9143	3.7174	1.3267		2.7923	5.0931	6.2622	5.8292	3.9671	2.0671	1.0726	1.0732
H9	2.1434	1.0724	2.1259	3.3721	3.8433	3.3716	2.7497	2.7923		2.4404	4.2561	4.9164	4.2635	3.7803	3.8204	2.2630
H10	3.3865	2.1310	1.0733	2.1379	3.3709	3.8378	4.6519	5.0931	2.4404		2.4652	4.2618	4.9119	5.5141	6.1581	4.6508
H11	3.8747	3.3785	2.1403	1.0730	2.1386	3.3762	5.3514	6.2622	4.2561	2.4652		2.4663	4.2597	5.8612	7.2951	6.1839
H12	3.3898	3.8443	3.3724	2.1371	1.0732	2.1341	4.6088	5.8292	4.9164	4.2618	2.4663		2.4500	4.6714	6.6880	6.1657
H13	2.1370	3.3698	3.8387	3.3722	2.1322	1.0741	2.6613	3.9671	4.2635	4.9119	4.2597	2.4500		2.3714	4.6132	4.6272
H14	2.1599	3.4274	4.5705	4.8086	4.0092	2.6279	1.0765	2.0671	3.7803	5.5141	5.8612	4.6714	2.3714		2.3901	3.0456
H15	3.4752	4.1176	5.4946	6.2307	5.8345	4.5568	2.0923	1.0726	3.8204	6.1581	7.2951	6.6880	4.6132	2.3901		1.8200
H16	2.8154	2.8478	4.1806	5.1813	5.1685	4.1599	2.1120	1.0732	2.2630	4.6508	6.1839	6.1657	4.6272	3.0456	1.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.801	C1	C2	H9	119.929
C1	C6	C5	121.108	C1	C6	H13	119.338
C1	C7	C8	127.107	C1	C7	H14	114.593
C2	C1	C6	118.187	C2	C1	C7	122.802
C2	C3	C4	120.354	C2	C3	H10	119.676
C3	C2	H9	119.264	C3	C4	C5	119.485
C3	C4	H11	120.219	C4	C3	H10	119.969
C4	C5	C6	120.058	C4	C5	H12	120.137
C5	C4	H11	120.294	C5	C6	H13	119.553
C6	C1	C7	119.010	C6	C5	H12	119.804
C7	C8	H15	121.032	C7	C8	H16	122.947
C8	C7	H14	118.294	H15	C8	H16	116.018

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/6-31G

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	-0.035
2	C	-0.193
3	C	-0.200
4	C	-0.197
5	C	-0.196
6	C	-0.220
7	C	-0.117
8	C	-0.367
9	H	0.205
10	H	0.200
11	H	0.200
12	H	0.201
13	H	0.203
14	H	0.183
15	H	0.167
16	H	0.166

	x	y	z	Total
	-0.139	-0.028	-0.018	0.143
CHELPG
AIM
ESP

	x	y	z
x	17.230	0.975	0.111
y	0.975	12.275	0.279
z	0.111	0.279	3.741

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)