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	hartrees
Energy at 0K	-305.872492
Energy at 298.15K	-305.880918
Nuclear repulsion energy	322.337945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3400	3069	18.39
2	A	3386	3056	7.41
3	A	3375	3047	27.89
4	A	3365	3037	20.25
5	A	3354	3027	0.12
6	A	3346	3021	6.67
7	A	3330	3006	4.91
8	A	3316	2993	8.81
9	A	1846	1666	7.38
10	A	1775	1602	3.35
11	A	1746	1576	4.27
12	A	1671	1509	19.37
13	A	1631	1472	2.76
14	A	1604	1448	10.40
15	A	1514	1366	2.33
16	A	1475	1331	0.91
17	A	1360	1227	2.09
18	A	1333	1203	0.02
19	A	1315	1187	2.01
20	A	1250	1128	1.27
21	A	1205	1087	3.29
22	A	1188	1072	1.23
23	A	1163	1049	4.07
24	A	1160	1047	3.00
25	A	1154	1042	0.19
26	A	1139	1028	1.26
27	A	1109	1001	51.75
28	A	1103	995	34.92
29	A	1085	980	2.80
30	A	987	891	0.09
31	A	907	819	52.84
32	A	846	763	1.38
33	A	806	727	56.19
34	A	740	668	1.10
35	A	712	642	0.04
36	A	628	567	5.11
37	A	521	470	9.22
38	A	468	423	1.91
39	A	468	422	0.65
40	A	260	235	1.24
41	A	215	194	1.97
42	A	62	56	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	-0.214	-0.082
C2	0.002	1.083	-0.113
C3	-1.358	1.312	-0.037
C4	-2.242	0.250	0.065
C5	-1.754	-1.044	0.084
C6	-0.392	-1.272	0.006
C7	1.957	-0.502	-0.144
C8	2.929	0.326	0.188
H9	0.673	1.912	-0.216
H10	-1.730	2.317	-0.066
H11	-3.297	0.430	0.121
H12	-2.430	-1.872	0.157
H13	-0.019	-2.278	0.021
H14	2.207	-1.494	-0.478
H15	3.958	0.033	0.111
H16	2.745	1.315	0.560

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3914	2.4095	2.7904	2.4129	1.3909	1.4807	2.4971	2.1362	3.3773	3.8622	3.3803	2.1329	2.1651	3.4665	2.7858
C2	1.3914		1.3819	2.3999	2.7649	2.3909	2.5169	3.0383	1.0714	2.1277	3.3711	3.8369	3.3640	3.4105	4.0992	2.8334
C3	2.4095	1.3819		1.3848	2.3919	2.7595	3.7808	4.4053	2.1259	1.0721	2.1354	3.3656	3.8324	4.5581	5.4704	4.1462
C4	2.7904	2.3999	1.3848		1.3834	2.3965	4.2706	5.1729	3.3669	2.1332	1.0718	2.1332	3.3667	4.8086	6.2039	5.1227
C5	2.4129	2.7649	2.3919	1.3834		1.3828	3.7566	4.8800	3.8360	3.3646	2.1345	1.0720	2.1296	4.0249	5.8125	5.1015
C6	1.3909	2.3909	2.7595	2.3965	1.3828		2.4764	3.6900	3.3648	3.8315	3.3689	2.1296	1.0730	2.6526	4.5430	4.1035
C7	1.4807	2.5169	3.7808	4.2706	3.7566	2.4764		1.3195	2.7350	4.6422	5.3424	4.6055	2.6622	1.0756	2.0874	2.1021
C8	2.4971	3.0383	4.4053	5.1729	4.8800	3.6900	1.3195		2.7871	5.0735	6.2272	5.7923	3.9373	2.0678	1.0727	1.0730
H9	2.1362	1.0714	2.1259	3.3669	3.8360	3.3648	2.7350	2.7871		2.4421	4.2509	4.9080	4.2536	3.7439	3.7984	2.2909
H10	3.3773	2.1277	1.0721	2.1332	3.3646	3.8315	4.6422	5.0735	2.4421		2.4597	4.2537	4.9045	5.4947	6.1325	4.6281
H11	3.8622	3.3711	2.1354	1.0718	2.1345	3.3689	5.3424	6.2272	4.2509	2.4597		2.4609	4.2530	5.8606	7.2659	6.1216
H12	3.3803	3.8369	3.3656	2.1332	1.0720	2.1296	4.6055	5.7923	4.9080	4.2537	2.4609		2.4480	4.6948	6.6663	6.0907
H13	2.1329	3.3640	3.8324	3.3667	2.1296	1.0730	2.6622	3.9373	4.2536	4.9045	4.2530	2.4480		2.4124	4.6014	4.5654
H14	2.1651	3.4105	4.5581	4.8086	4.0249	2.6526	1.0756	2.0678	3.7439	5.4947	5.8606	4.6948	2.4124		2.3973	3.0424
H15	3.4665	4.0992	5.4704	6.2039	5.8125	4.5430	2.0874	1.0727	3.7984	6.1325	7.2659	6.6663	4.6014	2.3973		1.8215
H16	2.7858	2.8334	4.1462	5.1227	5.1015	4.1035	2.1021	1.0730	2.2909	4.6281	6.1216	6.0907	4.5654	3.0424	1.8215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.649	C1	C2	H9	119.755
C1	C6	C5	120.900	C1	C6	H13	119.364
C1	C7	C8	126.101	C1	C7	H14	114.845
C2	C1	C6	118.485	C2	C1	C7	122.375
C2	C3	C4	120.324	C2	C3	H10	119.700
C3	C2	H9	119.586	C3	C4	C5	119.554
C3	C4	H11	120.202	C4	C3	H10	119.974
C4	C5	C6	120.079	C4	C5	H12	120.105
C5	C4	H11	120.243	C5	C6	H13	119.735
C6	C1	C7	119.140	C6	C5	H12	119.816
C7	C8	H15	121.184	C7	C8	H16	122.620
C8	C7	H14	119.044	H15	C8	H16	116.191

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/3-21G*

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	-0.102
2	C	-0.228
3	C	-0.231
4	C	-0.242
5	C	-0.233
6	C	-0.221
7	C	-0.192
8	C	-0.416
9	H	0.242
10	H	0.240
11	H	0.240
12	H	0.240
13	H	0.238
14	H	0.231
15	H	0.218
16	H	0.214

	x	y	z	Total
	-0.076	-0.017	-0.016	0.080
CHELPG
AIM
ESP

	x	y	z
x	16.353	0.845	0.114
y	0.845	11.692	0.395
z	0.114	0.395	3.178

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)