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	hartrees
Energy at 0K	-309.579473
Energy at 298.15K	-309.587024
Nuclear repulsion energy	317.799590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3130	18.19
2	A'	3109	3097	17.51
3	A'	3100	3088	40.49
4	A'	3092	3080	19.73
5	A'	3082	3070	0.18
6	A'	3076	3064	8.83
7	A'	3066	3055	5.13
8	A'	3046	3034	17.68
9	A'	1626	1620	12.81
10	A'	1579	1573	0.51
11	A'	1555	1549	2.78
12	A'	1481	1475	8.66
13	A'	1440	1434	3.29
14	A'	1413	1408	5.24
15	A'	1326	1321	1.98
16	A'	1315	1309	1.28
17	A'	1284	1279	1.89
18	A'	1190	1186	1.88
19	A'	1173	1169	0.21
20	A'	1156	1151	0.17
21	A'	1081	1077	4.48
22	A'	1026	1022	0.25
23	A'	1012	1008	5.42
24	A'	985	981	0.28
25	A'	765	762	0.18
26	A'	619	617	0.02
27	A'	547	545	4.81
28	A'	437	436	0.09
29	A'	231	230	0.46
30	A"	993	989	16.34
31	A"	957	953	0.36
32	A"	934	930	0.02
33	A"	890	887	6.05
34	A"	884	881	34.33
35	A"	818	814	0.42
36	A"	771	768	29.24
37	A"	687	684	41.28
38	A"	634	632	0.04
39	A"	433	431	8.26
40	A"	398	397	0.30
41	A"	197	197	1.87
42	A"	27	27	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.015	-0.423
C3	-0.694	-1.784
C4	0.650	-2.199
C5	1.668	-1.236
C6	1.345	0.128
C7	-0.280	2.015
C8	-1.480	2.626
H9	-2.063	-0.124
H10	-1.493	-2.527
H11	0.896	-3.261
H12	2.715	-1.545
H13	2.144	0.873
H14	0.614	2.647
H15	-1.555	3.713
H16	-2.424	2.078

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4161	2.4487	2.8388	2.4546	1.4145	1.4775	2.5376	2.1751	3.4330	3.9294	3.4380	2.1658	2.1711	3.5110	2.8573
C2	1.4161		1.3981	2.4338	2.8035	2.4235	2.5466	3.0841	1.0904	2.1574	3.4215	3.8945	3.4140	3.4754	4.1709	2.8706
C3	2.4487	1.3981		1.4059	2.4248	2.7949	3.8215	4.4791	2.1521	1.0911	2.1703	3.4166	3.8868	4.6198	5.5636	4.2316
C4	2.8388	2.4338	1.4059		1.4019	2.4284	4.3155	5.2738	3.4155	2.1672	1.0907	2.1660	3.4155	4.8462	6.3091	5.2665
C5	2.4546	2.8035	2.4248	1.4019		1.4013	3.7904	4.9825	3.8938	3.4145	2.1677	1.0910	2.1612	4.0236	5.9055	5.2655
C6	1.4145	2.4235	2.7949	2.4284	1.4013		2.4911	3.7715	3.4178	3.8860	3.4186	2.1618	1.0919	2.6235	4.6110	4.2436
C7	1.4775	2.5466	3.8215	4.3155	3.7904	2.4911		1.3463	2.7846	4.7012	5.4061	4.6526	2.6800	1.0949	2.1224	2.1441
C8	2.5376	3.0841	4.4791	5.2738	4.9825	3.7715	1.3463		2.8106	5.1526	6.3485	5.9155	4.0259	2.0942	1.0896	1.0906
H9	2.1751	1.0904	2.1521	3.4155	3.8938	3.4178	2.7846	2.8106		2.4699	4.3129	4.9848	4.3234	3.8528	3.8702	2.2311
H10	3.4330	2.1574	1.0911	2.1672	3.4145	3.8860	4.7012	5.1526	2.4699		2.4990	4.3202	4.9779	5.5864	6.2400	4.6981
H11	3.9294	3.4215	2.1703	1.0907	2.1677	3.4186	5.4061	6.3485	4.3129	2.4990		2.5004	4.3180	5.9152	7.3921	6.2872
H12	3.4380	3.8945	3.4166	2.1660	1.0910	2.1618	4.6526	5.9155	4.9848	4.3202	2.5004		2.4841	4.6893	6.7728	6.2871
H13	2.1658	3.4140	3.8868	3.4155	2.1612	1.0919	2.6800	4.0259	4.3234	4.9779	4.3180	2.4841		2.3432	4.6630	4.7238
H14	2.1711	3.4754	4.6198	4.8462	4.0236	2.6235	1.0949	2.0942	3.8528	5.5864	5.9152	4.6893	2.3432		2.4158	3.0901
H15	3.5110	4.1709	5.5636	6.3091	5.9055	4.6110	2.1224	1.0896	3.8702	6.2400	7.3921	6.7728	4.6630	2.4158		1.8514
H16	2.8573	2.8706	4.2316	5.2665	5.2655	4.2436	2.1441	1.0906	2.2311	4.6981	6.2872	6.2871	4.7238	3.0901	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.948	C1	C2	H9	119.841
C1	C6	C5	121.322	C1	C6	H13	119.002
C1	C7	C8	127.901	C1	C7	H14	114.311
C2	C1	C6	117.782	C2	C1	C7	123.287
C2	C3	C4	120.448	C2	C3	H10	119.647
C3	C2	H9	119.212	C3	C4	C5	119.441
C3	C4	H11	120.232	C4	C3	H10	119.905
C4	C5	C6	120.059	C4	C5	H12	120.137
C5	C4	H11	120.327	C5	C6	H13	119.676
C6	C1	C7	118.931	C6	C5	H12	119.805
C7	C8	H15	120.858	C7	C8	H16	122.898
C8	C7	H14	117.788	H15	C8	H16	116.244

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/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	-0.054
2	C	-0.052
3	C	-0.090
4	C	-0.076
5	C	-0.086
6	C	-0.063
7	C	-0.082
8	C	-0.185
9	H	0.080
10	H	0.084
11	H	0.086
12	H	0.085
13	H	0.078
14	H	0.081
15	H	0.101
16	H	0.091

	x	y	z
x	15.519	-2.972	0.000
y	-2.972	19.302	0.000
z	0.000	0.000	5.549

<r²>	281.070
(<r²>)^1/2	16.765

All results from a given calculation for C6H5CHCH2 (Styrene)

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

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)