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	hartrees
Energy at 0K	-309.471432
Energy at 298.15K
HF Energy	-309.054026
Nuclear repulsion energy	320.737422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3121	10.70
2	A'	3216	3086	11.85
3	A'	3208	3077	27.14
4	A'	3199	3069	11.23
5	A'	3189	3060	0.30
6	A'	3182	3053	7.19
7	A'	3170	3041	2.64
8	A'	3157	3029	12.40
9	A'	1691	1622	11.19
10	A'	1649	1582	1.69
11	A'	1624	1558	3.22
12	A'	1536	1473	10.44
13	A'	1490	1430	3.62
14	A'	1463	1404	6.34
15	A'	1372	1316	0.47
16	A'	1362	1307	2.68
17	A'	1330	1276	1.90
18	A'	1234	1184	1.80
19	A'	1209	1160	0.08
20	A'	1186	1138	0.17
21	A'	1115	1070	4.29
22	A'	1060	1017	0.15
23	A'	1044	1002	5.27
24	A'	1019	978	0.13
25	A'	790	758	0.07
26	A'	633	607	0.03
27	A'	559	537	4.95
28	A'	448	430	0.11
29	A'	236	226	0.46
30	A"	1033	991	16.12
31	A"	994	954	0.18
32	A"	979	939	0.01
33	A"	937	899	41.20
34	A"	930	892	0.48
35	A"	856	822	0.55
36	A"	798	765	34.31
37	A"	713	684	38.47
38	A"	657	630	0.00
39	A"	448	430	8.66
40	A"	412	395	0.30
41	A"	206	197	2.00
42	A"	10i	10i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.002	-0.420
C3	-0.679	-1.768
C4	0.654	-2.174
C5	1.660	-1.215
C6	1.333	0.135
C7	-0.286	1.997
C8	-1.484	2.583
H9	-2.042	-0.125
H10	-1.468	-2.507
H11	0.902	-3.225
H12	2.697	-1.517
H13	2.120	0.878
H14	0.593	2.633
H15	-1.571	3.659
H16	-2.408	2.023

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4008	2.4237	2.8093	2.4293	1.3988	1.4667	2.5102	2.1532	3.3987	3.8896	3.4036	2.1439	2.1575	3.4758	2.8183
C2	1.4008		1.3863	2.4121	2.7784	2.4006	2.5212	3.0415	1.0805	2.1382	3.3905	3.8589	3.3813	3.4446	4.1185	2.8185
C3	2.4237	1.3863		1.3932	2.4033	2.7698	3.7858	4.4251	2.1346	1.0807	2.1501	3.3856	3.8517	4.5812	5.5000	4.1668
C4	2.8093	2.4121	1.3932		1.3893	2.4068	4.2753	5.2150	3.3856	2.1476	1.0803	2.1463	3.3855	4.8071	6.2426	5.1948
C5	2.4293	2.7784	2.4033	1.3893		1.3895	3.7556	4.9306	3.8588	3.3838	2.1477	1.0806	2.1432	3.9936	5.8479	5.1993
C6	1.3988	2.4006	2.7698	2.4068	1.3895		2.4672	3.7320	3.3850	3.8505	3.3878	2.1428	1.0819	2.6053	4.5664	4.1904
C7	1.4667	2.5212	3.7858	4.2753	3.7556	2.4672		1.3339	2.7547	4.6566	5.3556	4.6097	2.6532	1.0843	2.1011	2.1225
C8	2.5102	3.0415	4.4251	5.2150	4.9306	3.7320	1.3339		2.7652	5.0901	6.2792	5.8563	3.9869	2.0772	1.0794	1.0806
H9	2.1532	1.0805	2.1346	3.3856	3.8588	3.3850	2.7547	2.7652		2.4499	4.2751	4.9393	4.2809	3.8142	3.8133	2.1792
H10	3.3987	2.1382	1.0807	2.1476	3.3838	3.8505	4.6566	5.0901	2.4499		2.4764	4.2810	4.9324	5.5376	6.1667	4.6264
H11	3.8896	3.3905	2.1501	1.0803	2.1477	3.3878	5.3556	6.2792	4.2751	2.4764		2.4776	4.2798	5.8663	7.3149	6.2048
H12	3.4036	3.8589	3.3856	2.1463	1.0806	2.1428	4.6097	5.8563	4.9393	4.2810	2.4776		2.4638	4.6535	6.7093	6.2127
H13	2.1439	3.3813	3.8517	3.3855	2.1432	1.0819	2.6532	3.9869	4.2809	4.9324	4.2798	2.4638		2.3266	4.6216	4.6705
H14	2.1575	3.4446	4.5812	4.8071	3.9936	2.6053	1.0843	2.0772	3.8142	5.5376	5.8663	4.6535	2.3266		2.3948	3.0620
H15	3.4758	4.1185	5.5000	6.2426	5.8479	4.5664	2.1011	1.0794	3.8133	6.1667	7.3149	6.7093	4.6216	2.3948		1.8375
H16	2.8183	2.8185	4.1668	5.1948	5.1993	4.1904	2.1225	1.0806	2.1792	4.6264	6.2048	6.2127	4.6705	3.0620	1.8375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.827	C1	C2	H9	119.851
C1	C6	C5	121.207	C1	C6	H13	119.038
C1	C7	C8	127.286	C1	C7	H14	114.679
C2	C1	C6	118.074	C2	C1	C7	123.086
C2	C3	C4	120.407	C2	C3	H10	119.641
C3	C2	H9	119.322	C3	C4	C5	119.469
C3	C4	H11	120.213	C4	C3	H10	119.952
C4	C5	C6	120.017	C4	C5	H12	120.162
C5	C4	H11	120.318	C5	C6	H13	119.754
C6	C1	C7	118.841	C6	C5	H12	119.821
C7	C8	H15	120.702	C7	C8	H16	122.718
C8	C7	H14	118.035	H15	C8	H16	116.580

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B2PLYP/cc-pVTZ

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	0.103
2	C	-0.127
3	C	-0.127
4	C	-0.137
5	C	-0.128
6	C	-0.150
7	C	-0.094
8	C	-0.318
9	H	0.118
10	H	0.126
11	H	0.128
12	H	0.126
13	H	0.116
14	H	0.118
15	H	0.129
16	H	0.117

	x	y	z
x	15.366	-2.691	0.000
y	-2.691	18.479	0.000
z	0.000	0.000	6.547

<r²>	276.122
(<r²>)^1/2	16.617

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)