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	hartrees
Energy at 0K	-307.697963
Energy at 298.15K
HF Energy	-307.697963
Nuclear repulsion energy	322.448787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3061	16.87
2	A'	3354	3040	5.69
3	A'	3346	3033	33.39
4	A'	3335	3023	28.53
5	A'	3323	3012	0.83
6	A'	3316	3006	7.01
7	A'	3304	2995	3.65
8	A'	3292	2984	9.25
9	A'	1836	1664	13.89
10	A'	1786	1619	5.66
11	A'	1756	1592	5.43
12	A'	1656	1501	15.42
13	A'	1603	1453	4.41
14	A'	1570	1423	7.30
15	A'	1476	1338	1.98
16	A'	1439	1304	0.81
17	A'	1336	1211	3.92
18	A'	1298	1176	0.57
19	A'	1294	1173	0.01
20	A'	1206	1093	4.24
21	A'	1174	1064	1.81
22	A'	1132	1026	0.13
23	A'	1112	1008	2.97
24	A'	1082	980	0.40
25	A'	834	756	0.10
26	A'	678	614	0.04
27	A'	597	541	6.98
28	A'	475	431	0.11
29	A'	253	230	0.54
30	A"	1133	1027	12.25
31	A"	1112	1008	0.14
32	A"	1099	996	0.07
33	A"	1060	961	58.21
34	A"	1036	939	1.38
35	A"	945	857	0.35
36	A"	875	793	45.03
37	A"	776	703	47.14
38	A"	713	646	0.07
39	A"	489	443	11.40
40	A"	451	409	0.30
41	A"	220	200	2.66
42	A"	28i	25i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.547
C2	-1.000	-0.418
C3	-0.688	-1.757
C4	0.631	-2.169
C5	1.633	-1.226
C6	1.317	0.117
C7	-0.269	1.998
C8	-1.438	2.601
H9	-2.029	-0.126
H10	-1.475	-2.485
H11	0.871	-3.214
H12	2.661	-1.532
H13	2.106	0.844
H14	0.608	2.618
H15	-1.496	3.671
H16	-2.369	2.070

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3895	2.4046	2.7885	2.4106	1.3858	1.4753	2.5071	2.1378	3.3715	3.8603	3.3766	2.1265	2.1587	3.4637	2.8163
C2	1.3895		1.3749	2.3928	2.7541	2.3779	2.5238	3.0505	1.0701	2.1206	3.3637	3.8261	3.3521	3.4358	4.1190	2.8401
C3	2.4046	1.3749		1.3816	2.3810	2.7444	3.7780	4.4220	2.1120	1.0722	2.1331	3.3559	3.8171	4.5633	5.4879	4.1803
C4	2.7885	2.3928	1.3816		1.3763	2.3868	4.2628	5.1993	3.3543	2.1298	1.0718	2.1273	3.3550	4.7875	6.2154	5.1934
C5	2.4106	2.7541	2.3810	1.3763		1.3795	3.7429	4.9067	3.8240	3.3537	2.1292	1.0721	2.1235	3.9785	5.8114	5.1847
C6	1.3858	2.3779	2.7444	2.3868	1.3795		2.4603	3.7096	3.3553	3.8166	3.3606	2.1269	1.0727	2.6000	4.5329	4.1717
C7	1.4753	2.5238	3.7780	4.2628	3.7429	2.4603		1.3154	2.7582	4.6417	5.3346	4.5871	2.6397	1.0745	2.0751	2.1012
C8	2.5071	3.0505	4.4220	5.1993	4.9067	3.7096	1.3154		2.7901	5.0855	6.2561	5.8206	3.9549	2.0462	1.0717	1.0715
H9	2.1378	1.0701	2.1120	3.3543	3.8240	3.3553	2.7582	2.7901		2.4228	4.2360	4.8961	4.2470	3.8061	3.8341	2.2222
H10	3.3715	2.1206	1.0722	2.1298	3.3537	3.8166	4.6417	5.0855	2.4228		2.4566	4.2442	4.8893	5.5119	6.1556	4.6416
H11	3.8603	3.3637	2.1331	1.0718	2.1292	3.3606	5.3346	6.2561	4.2360	2.4566		2.4562	4.2421	5.8381	7.2802	6.1980
H12	3.3766	3.8261	3.3559	2.1273	1.0721	2.1269	4.5871	5.8206	4.8961	4.2442	2.4562		2.4405	4.6301	6.6596	6.1865
H13	2.1265	3.3521	3.8171	3.3550	2.1235	1.0727	2.6397	3.9549	4.2470	4.8893	4.2421	2.4405		2.3214	4.5784	4.6392
H14	2.1587	3.4358	4.5633	4.7875	3.9785	2.6000	1.0745	2.0462	3.8061	5.5119	5.8381	4.6301	2.3214		2.3529	3.0271
H15	3.4637	4.1190	5.4879	6.2154	5.8114	4.5329	2.0751	1.0717	3.8341	6.1556	7.2802	6.6596	4.5784	2.3529		1.8232
H16	2.8163	2.8401	4.1803	5.1934	5.1847	4.1717	2.1012	1.0715	2.2222	4.6416	6.1980	6.1865	4.6392	3.0271	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.874	C1	C2	H9	120.167
C1	C6	C5	121.323	C1	C6	H13	119.210
C1	C7	C8	127.796	C1	C7	H14	114.783
C2	C1	C6	117.927	C2	C1	C7	123.488
C2	C3	C4	120.468	C2	C3	H10	119.611
C3	C2	H9	118.959	C3	C4	C5	119.385
C3	C4	H11	120.268	C4	C3	H10	119.921
C4	C5	C6	120.023	C4	C5	H12	120.143
C5	C4	H11	120.347	C5	C6	H13	119.467
C6	C1	C7	118.586	C6	C5	H12	119.834
C7	C8	H15	120.408	C7	C8	H16	123.026
C8	C7	H14	117.421	H15	C8	H16	116.566

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/Def2TZVPP

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	0.137
2	C	-0.146
3	C	-0.074
4	C	-0.099
5	C	-0.097
6	C	-0.102
7	C	-0.134
8	C	-0.118
9	H	0.079
10	H	0.094
11	H	0.093
12	H	0.093
13	H	0.083
14	H	0.065
15	H	0.077
16	H	0.050

	x	y	z	Total
	0.070	-0.157	0.000	0.172
CHELPG
AIM
ESP

	x	y	z
x	15.103	-2.646	0.000
y	-2.646	17.500	0.000
z	0.000	0.000	7.628

<r²>	274.338
(<r²>)^1/2	16.563

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)