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	hartrees
Energy at 0K	-309.642753
Energy at 298.15K	-309.650514
Nuclear repulsion energy	320.936932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3114	11.74
2	A	3222	3083	12.45
3	A	3213	3074	27.92
4	A	3205	3066	11.38
5	A	3195	3056	0.22
6	A	3188	3050	7.16
7	A	3171	3034	3.08
8	A	3160	3023	14.16
9	A	1714	1640	10.93
10	A	1673	1600	1.64
11	A	1645	1574	3.31
12	A	1540	1473	12.07
13	A	1491	1427	6.19
14	A	1454	1391	6.68
15	A	1371	1312	0.54
16	A	1360	1301	2.83
17	A	1326	1269	2.05
18	A	1240	1186	2.78
19	A	1208	1156	0.11
20	A	1185	1133	0.15
21	A	1119	1071	5.87
22	A	1065	1019	0.75
23	A	1042	997	6.98
24	A	1036	991	17.14
25	A	1020	976	0.02
26	A	1008	965	0.53
27	A	988	946	0.02
28	A	937	896	45.68
29	A	936	895	1.67
30	A	858	821	0.48
31	A	804	769	34.67
32	A	794	759	0.25
33	A	715	684	46.82
34	A	659	630	0.04
35	A	633	606	0.04
36	A	560	535	4.77
37	A	449	430	0.11
38	A	446	427	10.14
39	A	412	394	0.35
40	A	233	223	0.44
41	A	204	196	2.45
42	A	18	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-0.221	-0.000
C2	0.011	1.086	-0.000
C3	-1.354	1.324	-0.000
C4	-2.254	0.262	0.000
C5	-1.773	-1.040	0.000
C6	-0.405	-1.276	0.000
C7	1.946	-0.529	-0.000
C8	2.960	0.335	0.000
H9	0.695	1.927	-0.001
H10	-1.721	2.343	-0.000
H11	-3.320	0.451	0.000
H12	-2.464	-1.875	0.000
H13	-0.035	-2.296	0.000
H14	2.180	-1.591	-0.001
H15	3.985	-0.014	0.000
H16	2.816	1.409	0.001

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4001	2.4221	2.8076	2.4279	1.3981	1.4667	2.5106	2.1551	3.4001	3.8910	3.4051	2.1456	2.1581	3.4793	2.8218
C2	1.4001		1.3848	2.4097	2.7758	2.3986	2.5210	3.0439	1.0833	2.1396	3.3911	3.8595	3.3822	3.4455	4.1241	2.8234
C3	2.4221	1.3848		1.3920	2.4010	2.7673	3.7843	4.4259	2.1350	1.0838	2.1516	3.3863	3.8521	4.5802	5.5039	4.1701
C4	2.8076	2.4097	1.3920		1.3879	2.4044	4.2736	5.2145	3.3857	2.1488	1.0835	2.1475	3.3858	4.8047	6.2450	5.1974
C5	2.4279	2.7758	2.4010	1.3879		1.3882	3.7544	4.9295	3.8590	3.3842	2.1490	1.0837	2.1443	3.9910	5.8493	5.2017
C6	1.3981	2.3986	2.7673	2.4044	1.3882		2.4672	3.7313	3.3860	3.8511	3.3884	2.1442	1.0848	2.6038	4.5683	4.1932
C7	1.4667	2.5210	3.7843	4.2736	3.7544	2.4672		1.3324	2.7560	4.6579	5.3570	4.6111	2.6543	1.0873	2.1032	2.1242
C8	2.5106	3.0439	4.4259	5.2145	4.9295	3.7313	1.3324		2.7689	5.0937	6.2819	5.8575	3.9864	2.0783	1.0826	1.0839
H9	2.1551	1.0833	2.1350	3.3857	3.8590	3.3860	2.7560	2.7689		2.4509	4.2774	4.9427	4.2846	3.8181	3.8202	2.1832
H10	3.4001	2.1396	1.0838	2.1488	3.3842	3.8511	4.6579	5.0937	2.4509		2.4780	4.2839	4.9359	5.5399	6.1737	4.6314
H11	3.8910	3.3911	2.1516	1.0835	2.1490	3.3884	5.3570	6.2819	4.2774	2.4780		2.4792	4.2825	5.8668	7.3205	6.2103
H12	3.4051	3.8595	3.3863	2.1475	1.0837	2.1442	4.6111	5.8575	4.9427	4.2839	2.4792		2.4652	4.6522	6.7125	6.2179
H13	2.1456	3.3822	3.8521	3.3858	2.1443	1.0848	2.6543	3.9864	4.2846	4.9359	4.2825	2.4652		2.3237	4.6225	4.6744
H14	2.1581	3.4455	4.5802	4.8047	3.9910	2.6038	1.0873	2.0783	3.8181	5.5399	5.8668	4.6522	2.3237		2.3975	3.0668
H15	3.4793	4.1241	5.5039	6.2450	5.8493	4.5683	2.1032	1.0826	3.8202	6.1737	7.3205	6.7125	4.6225	2.3975		1.8421
H16	2.8218	2.8234	4.1701	5.1974	5.2017	4.1932	2.1242	1.0839	2.1832	4.6314	6.2103	6.2179	4.6744	3.0668	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.859	C1	C2	H9	119.866
C1	C6	C5	121.233	C1	C6	H13	119.031
C1	C7	C8	127.449	C1	C7	H14	114.518
C2	C1	C6	118.006	C2	C1	C7	123.115
C2	C3	C4	120.412	C2	C3	H10	119.661
C3	C2	H9	119.275	C3	C4	C5	119.470
C3	C4	H11	120.218	C4	C3	H10	119.927
C4	C5	C6	120.020	C4	C5	H12	120.157
C5	C4	H11	120.312	C5	C6	H13	119.737
C6	C1	C7	118.879	C6	C5	H12	119.822
C7	C8	H15	120.773	C7	C8	H16	122.745
C8	C7	H14	118.033	H15	C8	H16	116.482

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: mPW1PW91/6-311G**

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	-0.091
2	C	-0.061
3	C	-0.105
4	C	-0.093
5	C	-0.103
6	C	-0.073
7	C	-0.108
8	C	-0.208
9	H	0.099
10	H	0.102
11	H	0.104
12	H	0.103
13	H	0.096
14	H	0.101
15	H	0.125
16	H	0.113

	x	y	z	Total
	-0.173	0.003	-0.000	0.173
CHELPG
AIM
ESP

	x	y	z
x	19.523	0.780	0.000
y	0.780	13.382	0.001
z	0.000	0.001	5.527

<r²>	275.329
(<r²>)^1/2	16.593

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)