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	hartrees
Energy at 0K	-309.713032
Energy at 298.15K	-309.720761
Nuclear repulsion energy	319.928751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3113	20.50
2	A	3191	3084	17.29
3	A	3182	3075	44.65
4	A	3173	3066	24.55
5	A	3163	3057	0.20
6	A	3157	3050	9.37
7	A	3144	3038	5.20
8	A	3129	3024	17.27
9	A	1697	1640	11.72
10	A	1650	1594	1.14
11	A	1623	1568	3.30
12	A	1536	1484	11.09
13	A	1491	1440	4.38
14	A	1461	1412	6.39
15	A	1371	1325	1.91
16	A	1351	1306	0.75
17	A	1323	1278	2.83
18	A	1230	1188	2.38
19	A	1211	1170	0.08
20	A	1187	1147	0.19
21	A	1115	1077	4.74
22	A	1061	1025	0.30
23	A	1045	1010	6.08
24	A	1026	991	19.00
25	A	1017	983	0.13
26	A	984	951	0.21
27	A	957	924	0.07
28	A	919	888	31.36
29	A	918	887	16.63
30	A	844	816	0.52
31	A	795	769	36.06
32	A	788	762	0.20
33	A	707	683	46.87
34	A	654	632	0.08
35	A	636	615	0.03
36	A	562	543	5.09
37	A	449	434	0.10
38	A	446	431	9.45
39	A	412	398	0.36
40	A	236	228	0.47
41	A	204	198	2.40
42	A	32	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.514	-0.220	-0.000
C2	-0.008	1.090	-0.000
C3	1.361	1.327	-0.000
C4	2.262	0.261	0.000
C5	1.778	-1.044	0.000
C6	0.406	-1.279	0.000
C7	-1.954	-0.527	-0.000
C8	-2.974	0.334	0.000
H9	-0.689	1.934	-0.000
H10	1.729	2.348	-0.000
H11	3.331	0.449	0.000
H12	2.469	-1.882	0.000
H13	0.037	-2.301	0.000
H14	-2.188	-1.591	-0.001
H15	-3.999	-0.018	0.000
H16	-2.840	1.411	0.001

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4050	2.4308	2.8180	2.4364	1.4030	1.4716	2.5213	2.1614	3.4099	3.9032	3.4148	2.1524	2.1633	3.4910	2.8401
C2	1.4050		1.3887	2.4168	2.7833	2.4051	2.5306	3.0614	1.0848	2.1443	3.3998	3.8687	3.3913	3.4558	4.1429	2.8501
C3	2.4308	1.3887		1.3960	2.4075	2.7750	3.7978	4.4472	2.1382	1.0856	2.1570	3.3946	3.8614	4.5940	5.5265	4.2014
C4	2.8180	2.4168	1.3960		1.3919	2.4116	4.2889	5.2369	3.3930	2.1541	1.0852	2.1527	3.3931	4.8200	6.2680	5.2300
C5	2.4364	2.7833	2.4075	1.3919		1.3922	3.7675	4.9483	3.8680	3.3925	2.1542	1.0855	2.1474	4.0036	5.8683	5.2300
C6	1.4030	2.4051	2.7750	2.4116	1.3922		2.4764	3.7452	3.3947	3.8605	3.3972	2.1490	1.0864	2.6126	4.5824	4.2152
C7	1.4716	2.5306	3.7978	4.2889	3.7675	2.4764		1.3355	2.7675	4.6723	5.3741	4.6250	2.6657	1.0890	2.1084	2.1311
C8	2.5213	3.0614	4.4472	5.2369	4.9483	3.7452	1.3355		2.7897	5.1164	6.3063	5.8766	4.0008	2.0792	1.0841	1.0851
H9	2.1614	1.0848	2.1382	3.3930	3.8680	3.3947	2.7675	2.7897		2.4535	4.2859	4.9534	4.2967	3.8305	3.8432	2.2133
H10	3.4099	2.1443	1.0856	2.1541	3.3925	3.8605	4.6723	5.1164	2.4535		2.4844	4.2940	4.9470	5.5549	6.1981	4.6641
H11	3.9032	3.3998	2.1570	1.0852	2.1542	3.3972	5.3741	6.3063	4.2859	2.4844		2.4853	4.2909	5.8838	7.3455	6.2453
H12	3.4148	3.8687	3.3946	2.1527	1.0855	2.1490	4.6250	5.8766	4.9534	4.2940	2.4853		2.4676	4.6655	6.7314	6.2466
H13	2.1524	3.3913	3.8614	3.3931	2.1474	1.0864	2.6657	4.0008	4.2967	4.9470	4.2909	2.4676		2.3351	4.6370	4.6955
H14	2.1633	3.4558	4.5940	4.8200	4.0036	2.6126	1.0890	2.0792	3.8305	5.5549	5.8838	4.6655	2.3351		2.3992	3.0715
H15	3.4910	4.1429	5.5265	6.2680	5.8683	4.5824	2.1084	1.0841	3.8432	6.1981	7.3455	6.7314	4.6370	2.3992		1.8403
H16	2.8401	2.8501	4.2014	5.2300	5.2300	4.2152	2.1311	1.0851	2.2133	4.6641	6.2453	6.2466	4.6955	3.0715	1.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.939	C1	C2	H9	119.934
C1	C6	C5	121.302	C1	C6	H13	119.132
C1	C7	C8	127.779	C1	C7	H14	114.480
C2	C1	C6	117.858	C2	C1	C7	123.200
C2	C3	C4	120.424	C2	C3	H10	119.636
C3	C2	H9	119.127	C3	C4	C5	119.432
C3	C4	H11	120.238	C4	C3	H10	119.940
C4	C5	C6	120.045	C4	C5	H12	120.163
C5	C4	H11	120.330	C5	C6	H13	119.566
C6	C1	C7	118.942	C6	C5	H12	119.792
C7	C8	H15	120.891	C7	C8	H16	123.047
C8	C7	H14	117.742	H15	C8	H16	116.062

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/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	0.068
2	C	-0.200
3	C	-0.196
4	C	-0.187
5	C	-0.194
6	C	-0.214
7	C	-0.216
8	C	-0.422
9	H	0.193
10	H	0.192
11	H	0.193
12	H	0.193
13	H	0.193
14	H	0.188
15	H	0.208
16	H	0.201

	x	y	z	Total
	0.202	-0.006	0.000	0.202
CHELPG
AIM
ESP

	x	y	z
x	19.740	-0.760	-0.000
y	-0.760	13.440	0.000
z	-0.000	0.000	5.341

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)