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	hartrees
Energy at 0K	-309.505827
Energy at 298.15K	-309.513540
Nuclear repulsion energy	320.706754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3124	13.46
2	A'	3229	3083	15.05
3	A'	3218	3073	32.30
4	A'	3210	3065	8.71
5	A'	3201	3056	1.15
6	A'	3193	3049	8.83
7	A'	3184	3040	1.62
8	A'	3167	3024	16.31
9	A'	1731	1653	8.19
10	A'	1682	1606	1.61
11	A'	1656	1582	2.11
12	A'	1545	1475	10.20
13	A'	1497	1429	4.99
14	A'	1470	1403	5.44
15	A'	1387	1325	1.02
16	A'	1356	1295	2.07
17	A'	1325	1265	2.04
18	A'	1242	1185	1.99
19	A'	1206	1151	0.26
20	A'	1184	1131	0.13
21	A'	1124	1073	3.91
22	A'	1070	1022	0.51
23	A'	1044	997	5.99
24	A'	1013	967	0.12
25	A'	793	757	0.12
26	A'	627	598	0.03
27	A'	558	532	5.05
28	A'	448	428	0.09
29	A'	252	241	0.52
30	A"	1035	988	13.60
31	A"	999	954	0.21
32	A"	975	931	0.01
33	A"	928	886	10.25
34	A"	926	884	30.67
35	A"	855	816	0.39
36	A"	799	763	30.81
37	A"	712	680	30.77
38	A"	654	625	0.01
39	A"	443	423	5.40
40	A"	408	390	0.30
41	A"	205	196	1.54
42	A"	14	13	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.557
C2	-1.007	-0.417
C3	-0.689	-1.767
C4	0.641	-2.178
C5	1.652	-1.225
C6	1.331	0.126
C7	-0.272	1.998
C8	-1.463	2.600
H9	-2.049	-0.115
H10	-1.485	-2.504
H11	0.885	-3.235
H12	2.692	-1.533
H13	2.124	0.869
H14	0.618	2.624
H15	-1.538	3.681
H16	-2.398	2.051

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4011	2.4238	2.8092	2.4294	1.3988	1.4662	2.5128	2.1559	3.4024	3.8937	3.4076	2.1465	2.1574	3.4818	2.8254
C2	1.4011		1.3863	2.4118	2.7785	2.4003	2.5242	3.0515	1.0846	2.1410	3.3938	3.8631	3.3846	3.4481	4.1323	2.8332
C3	2.4238	1.3863		1.3927	2.4030	2.7689	3.7874	4.4347	2.1391	1.0848	2.1526	3.3891	3.8548	4.5812	5.5132	4.1825
C4	2.8092	2.4118	1.3927		1.3893	2.4057	4.2745	5.2208	3.3899	2.1510	1.0845	2.1496	3.3883	4.8022	6.2509	5.2078
C5	2.4294	2.7785	2.4030	1.3893		1.3887	3.7529	4.9323	3.8630	3.3876	2.1515	1.0847	2.1458	3.9852	5.8510	5.2086
C6	1.3988	2.4003	2.7689	2.4057	1.3887		2.4640	3.7314	3.3881	3.8537	3.3909	2.1460	1.0859	2.5973	4.5674	4.1963
C7	1.4662	2.5242	3.7874	4.2745	3.7529	2.4640		1.3343	2.7600	4.6623	5.3589	4.6097	2.6488	1.0884	2.1057	2.1265
C8	2.5128	3.0515	4.4347	5.2208	4.9323	3.7314	1.3343		2.7773	5.1043	6.2895	5.8601	3.9827	2.0808	1.0834	1.0846
H9	2.1559	1.0846	2.1391	3.3899	3.8630	3.3881	2.7600	2.7773		2.4549	4.2824	4.9477	4.2867	3.8225	3.8300	2.1938
H10	3.4024	2.1410	1.0848	2.1510	3.3876	3.8537	4.6623	5.1043	2.4549		2.4799	4.2881	4.9396	5.5427	6.1853	4.6457
H11	3.8937	3.3938	2.1526	1.0845	2.1515	3.3909	5.3589	6.2895	4.2824	2.4799		2.4822	4.2865	5.8650	7.3277	6.2223
H12	3.4076	3.8631	3.3891	2.1496	1.0847	2.1460	4.6097	5.8601	4.9477	4.2881	2.4822		2.4677	4.6455	6.7133	6.2249
H13	2.1465	3.3846	3.8548	3.3883	2.1458	1.0859	2.6488	3.9827	4.2867	4.9396	4.2865	2.4677		2.3130	4.6168	4.6740
H14	2.1574	3.4481	4.5812	4.8022	3.9852	2.5973	1.0884	2.0808	3.8225	5.5427	5.8650	4.6455	2.3130		2.4005	3.0700
H15	3.4818	4.1323	5.5132	6.2509	5.8510	4.5674	2.1057	1.0834	3.8300	6.1853	7.3277	6.7133	4.6168	2.4005		1.8432
H16	2.8254	2.8332	4.1825	5.2078	5.2086	4.1963	2.1265	1.0846	2.1938	4.6457	6.2223	6.2249	4.6740	3.0700	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.814	C1	C2	H9	119.757
C1	C6	C5	121.271	C1	C6	H13	118.978
C1	C7	C8	127.544	C1	C7	H14	114.433
C2	C1	C6	118.026	C2	C1	C7	123.348
C2	C3	C4	120.421	C2	C3	H10	119.592
C3	C2	H9	119.429	C3	C4	C5	119.483
C3	C4	H11	120.166	C4	C3	H10	119.988
C4	C5	C6	119.985	C4	C5	H12	120.153
C5	C4	H11	120.351	C5	C6	H13	119.751
C6	C1	C7	118.625	C6	C5	H12	119.862
C7	C8	H15	120.793	C7	C8	H16	122.743
C8	C7	H14	118.023	H15	C8	H16	116.464

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B1B95/6-31G**

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	0.085
2	C	-0.125
3	C	-0.117
4	C	-0.109
5	C	-0.112
6	C	-0.146
7	C	-0.082
8	C	-0.281
9	H	0.106
10	H	0.112
11	H	0.111
12	H	0.112
13	H	0.108
14	H	0.105
15	H	0.119
16	H	0.113

	x	y	z	Total
	0.074	-0.158	0.000	0.175
CHELPG
AIM
ESP

	x	y	z
x	14.342	-2.630	0.000
y	-2.630	17.505	0.000
z	0.000	0.000	4.185

<r²>	275.309
(<r²>)^1/2	16.592

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)