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	hartrees
Energy at 0K	-309.530968
Energy at 298.15K	-309.538664
Nuclear repulsion energy	316.616360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3152	13.57
2	A'	3118	3112	12.99
3	A'	3110	3104	30.35
4	A'	3101	3095	18.69
5	A'	3092	3086	0.06
6	A'	3084	3078	8.15
7	A'	3074	3068	3.78
8	A'	3059	3054	15.14
9	A'	1622	1619	18.33
10	A'	1577	1574	0.95
11	A'	1551	1548	2.24
12	A'	1467	1465	6.74
13	A'	1425	1422	1.92
14	A'	1402	1399	5.38
15	A'	1324	1322	0.75
16	A'	1311	1308	2.50
17	A'	1282	1280	1.31
18	A'	1185	1183	1.55
19	A'	1166	1164	0.05
20	A'	1144	1142	0.12
21	A'	1075	1073	5.04
22	A'	1021	1019	0.24
23	A'	1005	1003	5.51
24	A'	974	972	0.04
25	A'	762	760	0.07
26	A'	612	611	0.04
27	A'	544	543	5.16
28	A'	436	435	0.13
29	A'	230	230	0.45
30	A"	992	990	13.36
31	A"	968	967	0.39
32	A"	952	950	0.04
33	A"	918	916	29.58
34	A"	900	899	11.88
35	A"	820	818	0.00
36	A"	780	779	22.99
37	A"	687	686	48.82
38	A"	641	640	0.35
39	A"	443	442	10.00
40	A"	405	404	0.16
41	A"	207	206	1.56
42	A"	77	77	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.016	-0.425
C3	-0.690	-1.791
C4	0.659	-2.204
C5	1.680	-1.234
C6	1.351	0.134
C7	-0.288	2.020
C8	-1.499	2.624
H9	-2.072	-0.129
H10	-1.492	-2.541
H11	0.910	-3.272
H12	2.733	-1.542
H13	2.153	0.884
H14	0.606	2.663
H15	-1.579	3.717
H16	-2.444	2.067

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4207	2.4574	2.8490	2.4632	1.4189	1.4803	2.5447	2.1855	3.4478	3.9462	3.4527	2.1759	2.1808	3.5233	2.8670
C2	1.4207		1.4037	2.4433	2.8141	2.4320	2.5513	3.0875	1.0966	2.1682	3.4372	3.9116	3.4287	3.4881	4.1808	2.8723
C3	2.4574	1.4037		1.4115	2.4342	2.8054	3.8317	4.4883	2.1612	1.0976	2.1808	3.4320	3.9037	4.6381	5.5793	4.2374
C4	2.8490	2.4433	1.4115		1.4075	2.4379	4.3285	5.2885	3.4300	2.1773	1.0973	2.1764	3.4303	4.8666	6.3302	5.2791
C5	2.4632	2.8141	2.4342	1.4075		1.4069	3.8022	4.9988	3.9106	3.4297	2.1783	1.0976	2.1707	4.0416	5.9275	5.2818
C6	1.4189	2.4320	2.8054	2.4379	1.4069		2.4983	3.7846	3.4326	3.9030	3.4343	2.1724	1.0983	2.6359	4.6288	4.2587
C7	1.4803	2.5513	3.8317	4.3285	3.8022	2.4983		1.3538	2.7926	4.7168	5.4258	4.6703	2.6916	1.1010	2.1330	2.1568
C8	2.5447	3.0875	4.4883	5.2885	4.9988	3.7846	1.3538		2.8117	5.1648	6.3694	5.9387	4.0450	2.1058	1.0961	1.0970
H9	2.1855	1.0966	2.1612	3.4300	3.9106	3.4326	2.7926	2.8117		2.4808	4.3327	5.0081	4.3441	3.8681	3.8773	2.2268
H10	3.4478	2.1682	1.0976	2.1773	3.4297	3.9030	4.7168	5.1648	2.4808		2.5108	4.3408	5.0013	5.6102	6.2586	4.7049
H11	3.9462	3.4372	2.1808	1.0973	2.1783	3.4343	5.4258	6.3694	4.3327	2.5108		2.5127	4.3382	5.9423	7.4195	6.3051
H12	3.4527	3.9116	3.4320	2.1764	1.0976	2.1724	4.6703	5.9387	5.0081	4.3408	2.5127		2.4951	4.7120	6.8013	6.3107
H13	2.1759	3.4287	3.9037	3.4303	2.1707	1.0983	2.6916	4.0450	4.3441	5.0013	4.3382	2.4951		2.3564	4.6854	4.7463
H14	2.1808	3.4881	4.6381	4.8666	4.0416	2.6359	1.1010	2.1058	3.8681	5.6102	5.9423	4.7120	2.3564		2.4268	3.1079
H15	3.5233	4.1808	5.5793	6.3302	5.9275	4.6288	2.1330	1.0961	3.8773	6.2586	7.4195	6.8013	4.6854	2.4268		1.8633
H16	2.8670	2.8723	4.2374	5.2791	5.2818	4.2587	2.1568	1.0970	2.2268	4.7049	6.3051	6.3107	4.7463	3.1079	1.8633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.931	C1	C2	H9	119.952
C1	C6	C5	121.310	C1	C6	H13	119.090
C1	C7	C8	127.713	C1	C7	H14	114.510
C2	C1	C6	117.846	C2	C1	C7	123.148
C2	C3	C4	120.438	C2	C3	H10	119.683
C3	C2	H9	119.116	C3	C4	C5	119.426
C3	C4	H11	120.236	C4	C3	H10	119.879
C4	C5	C6	120.048	C4	C5	H12	120.132
C5	C4	H11	120.337	C5	C6	H13	119.600
C6	C1	C7	119.006	C6	C5	H12	119.820
C7	C8	H15	120.704	C7	C8	H16	122.956
C8	C7	H14	117.777	H15	C8	H16	116.340

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/aug-cc-pVDZ

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	2.364
2	C	1.086
3	C	0.207
4	C	0.579
5	C	0.482
6	C	0.788
7	C	1.494
8	C	0.368
9	H	-1.095
10	H	-0.901
11	H	-0.841
12	H	-0.872
13	H	-1.070
14	H	-1.019
15	H	-0.782
16	H	-0.786

	x	y	z	Total
	0.089	-0.204	0.000	0.223
CHELPG
AIM
ESP

	x	y	z
x	17.169	-3.163	0.000
y	-3.163	21.277	0.000
z	0.000	0.000	8.940

<r²>	283.335
(<r²>)^1/2	16.833

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)