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	hartrees
Energy at 0K	-49.923386
Energy at 298.15K	-49.931335
Nuclear repulsion energy	159.993477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3129	32.43
2	A'	3180	3099	24.09
3	A'	3168	3087	61.82
4	A'	3157	3076	30.60
5	A'	3144	3064	0.40
6	A'	3137	3057	12.23
7	A'	3117	3038	7.83
8	A'	3104	3025	20.55
9	A'	1665	1622	13.76
10	A'	1630	1588	2.65
11	A'	1602	1561	4.20
12	A'	1519	1480	12.90
13	A'	1478	1440	2.25
14	A'	1454	1417	8.21
15	A'	1368	1333	3.25
16	A'	1354	1319	1.13
17	A'	1322	1288	1.45
18	A'	1223	1192	3.14
19	A'	1213	1182	0.05
20	A'	1190	1160	0.21
21	A'	1106	1078	5.56
22	A'	1052	1025	1.91
23	A'	1033	1006	6.05
24	A'	1001	976	0.69
25	A'	775	755	0.24
26	A'	630	614	0.05
27	A'	558	544	4.32
28	A'	443	432	0.10
29	A'	232	226	0.42
30	A"	1063	1036	25.00
31	A"	1021	995	0.01
32	A"	1000	975	0.01
33	A"	968	943	7.26
34	A"	944	920	58.57
35	A"	885	863	0.41
36	A"	833	812	50.28
37	A"	728	709	46.20
38	A"	667	650	0.68
39	A"	461	449	8.42
40	A"	422	411	0.18
41	A"	217	212	1.95
42	A"	73	71	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.022	-0.425
C3	-0.697	-1.797
C4	0.657	-2.213
C5	1.683	-1.241
C6	1.355	0.133
C7	-0.282	2.029
C8	-1.496	2.637
H9	-2.068	-0.127
H10	-1.494	-2.538
H11	0.904	-3.272
H12	2.727	-1.547
H13	2.150	0.877
H14	0.609	2.661
H15	-1.573	3.722
H16	-2.435	2.086

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4239	2.4640	2.8563	2.4695	1.4224	1.4888	2.5541	2.1810	3.4452	3.9442	3.4500	2.1721	2.1810	3.5254	2.8703
C2	1.4239		1.4098	2.4530	2.8251	2.4412	2.5624	3.0981	1.0875	2.1649	3.4381	3.9132	3.4287	3.4902	4.1830	2.8812
C3	2.4640	1.4098		1.4168	2.4439	2.8165	3.8476	4.5048	2.1605	1.0883	2.1780	3.4332	3.9058	4.6450	5.5875	4.2539
C4	2.8563	2.4530	1.4168		1.4132	2.4473	4.3443	5.3063	3.4320	2.1757	1.0879	2.1745	3.4321	4.8742	6.3399	5.2956
C5	2.4695	2.8251	2.4439	1.4132		1.4122	3.8143	5.0139	3.9125	3.4314	2.1756	1.0881	2.1691	4.0468	5.9351	5.2938
C6	1.4224	2.4412	2.8165	2.4473	1.4122		2.5046	3.7942	3.4323	3.9047	3.4348	2.1688	1.0894	2.6358	4.6315	4.2636
C7	1.4888	2.5624	3.8476	4.3443	3.8143	2.5046		1.3576	2.7988	4.7242	5.4322	4.6730	2.6906	1.0927	2.1291	2.1538
C8	2.5541	3.0981	4.5048	5.3063	5.0139	3.7942	1.3576		2.8220	5.1744	6.3782	5.9442	4.0480	2.1050	1.0877	1.0889
H9	2.1810	1.0875	2.1605	3.4320	3.9125	3.4323	2.7988	2.8220		2.4782	4.3280	5.0007	4.3355	3.8647	3.8802	2.2429
H10	3.4452	2.1649	1.0883	2.1757	3.4314	3.9047	4.7242	5.1744	2.4782		2.5089	4.3360	4.9941	5.6078	6.2598	4.7183
H11	3.9442	3.4381	2.1780	1.0879	2.1756	3.4348	5.4322	6.3782	4.3280	2.5089		2.5099	4.3326	5.9407	7.4200	6.3140
H12	3.4500	3.9132	3.4332	2.1745	1.0881	2.1688	4.6730	5.9442	5.0007	4.3360	2.5099		2.4918	4.7106	6.8003	6.3122
H13	2.1721	3.4287	3.9058	3.4321	2.1691	1.0894	2.6906	4.0480	4.3355	4.9941	4.3326	2.4918		2.3569	4.6849	4.7416
H14	2.1810	3.4902	4.6450	4.8742	4.0468	2.6358	1.0927	2.1050	3.8647	5.6078	5.9407	4.7106	2.3569		2.4260	3.0980
H15	3.5254	4.1830	5.5875	6.3399	5.9351	4.6315	2.1291	1.0877	3.8802	6.2598	7.4200	6.8003	4.6849	2.4260		1.8493
H16	2.8703	2.8812	4.2539	5.2956	5.2938	4.2636	2.1538	1.0889	2.2429	4.7183	6.3140	6.3122	4.7416	3.0980	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.808	C1	C2	H9	119.959
C1	C6	C5	121.194	C1	C6	H13	119.116
C1	C7	C8	127.547	C1	C7	H14	114.435
C2	C1	C6	118.108	C2	C1	C7	123.203
C2	C3	C4	120.414	C2	C3	H10	119.586
C3	C2	H9	119.232	C3	C4	C5	119.438
C3	C4	H11	120.242	C4	C3	H10	120.000
C4	C5	C6	120.037	C4	C5	H12	120.207
C5	C4	H11	120.320	C5	C6	H13	119.690
C6	C1	C7	118.689	C6	C5	H12	119.756
C7	C8	H15	120.672	C7	C8	H16	122.991
C8	C7	H14	118.018	H15	C8	H16	116.337

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/CEP-121G

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	0.420
2	C	-0.260
3	C	-0.157
4	C	-0.162
5	C	-0.140
6	C	-0.368
7	C	-0.088
8	C	-0.426
9	H	0.167
10	H	0.148
11	H	0.150
12	H	0.151
13	H	0.175
14	H	0.146
15	H	0.117
16	H	0.128

	x	y	z	Total
	0.104	-0.184	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	15.663	-2.974	0.000
y	-2.974	18.834	0.000
z	0.000	0.000	5.757

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)