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	hartrees
Energy at 0K	-309.252613
Energy at 298.15K	-309.260211
Nuclear repulsion energy	317.569280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3160	9.99
2	A'	3137	3119	13.72
3	A'	3127	3109	27.68
4	A'	3119	3101	7.94
5	A'	3108	3090	0.39
6	A'	3100	3082	8.64
7	A'	3085	3067	1.96
8	A'	3073	3055	15.46
9	A'	1650	1640	9.87
10	A'	1612	1602	0.82
11	A'	1584	1575	2.06
12	A'	1479	1470	8.24
13	A'	1433	1425	5.40
14	A'	1390	1382	3.34
15	A'	1367	1359	2.05
16	A'	1297	1289	2.60
17	A'	1272	1265	1.50
18	A'	1200	1193	2.32
19	A'	1157	1151	0.11
20	A'	1136	1130	0.09
21	A'	1078	1072	5.41
22	A'	1029	1023	1.20
23	A'	1003	998	5.72
24	A'	982	977	0.05
25	A'	769	765	0.24
26	A'	610	606	0.03
27	A'	541	537	4.35
28	A'	435	433	0.10
29	A'	225	223	0.49
30	A"	995	989	11.66
31	A"	969	963	0.45
32	A"	947	942	0.00
33	A"	901	896	1.41
34	A"	879	874	29.94
35	A"	825	820	0.27
36	A"	779	775	20.72
37	A"	689	685	31.12
38	A"	637	633	0.08
39	A"	433	430	6.25
40	A"	397	395	0.18
41	A"	202	200	1.38
42	A"	55	54	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.566
C2	-1.014	-0.422
C3	-0.691	-1.783
C4	0.654	-2.196
C5	1.672	-1.231
C6	1.346	0.132
C7	-0.282	2.011
C8	-1.489	2.615
H9	-2.071	-0.120
H10	-1.495	-2.533
H11	0.904	-3.267
H12	2.727	-1.541
H13	2.148	0.887
H14	0.617	2.652
H15	-1.569	3.712
H16	-2.434	2.051

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4158	2.4486	2.8387	2.4544	1.4141	1.4725	2.5333	2.1818	3.4412	3.9384	3.4465	2.1721	2.1750	3.5150	2.8518
C2	1.4158		1.3988	2.4348	2.8047	2.4240	2.5411	3.0744	1.0998	2.1652	3.4310	3.9047	3.4223	3.4798	4.1707	2.8524
C3	2.4486	1.3988		1.4064	2.4259	2.7958	3.8164	4.4703	2.1617	1.1002	2.1782	3.4262	3.8970	4.6236	5.5643	4.2124
C4	2.8387	2.4348	1.4064		1.4028	2.4293	4.3104	5.2672	3.4260	2.1754	1.0998	2.1743	3.4260	4.8480	6.3120	5.2516
C5	2.4544	2.8047	2.4259	1.4028		1.4017	3.7855	4.9786	3.9044	3.4244	2.1762	1.1001	2.1706	4.0232	5.9102	5.2569
C6	1.4141	2.4240	2.7958	2.4293	1.4017		2.4862	3.7689	3.4265	3.8959	3.4282	2.1699	1.1012	2.6225	4.6161	4.2396
C7	1.4725	2.5411	3.8164	4.3104	3.7855	2.4862		1.3500	2.7826	4.7037	5.4101	4.6558	2.6780	1.1042	2.1324	2.1528
C8	2.5333	3.0744	4.4703	5.2672	4.9786	3.7689	1.3500		2.7962	5.1484	6.3507	5.9208	4.0276	2.1072	1.0990	1.1005
H9	2.1818	1.0998	2.1617	3.4260	3.9044	3.4265	2.7826	2.7962		2.4811	4.3310	5.0045	4.3379	3.8613	3.8639	2.2013
H10	3.4412	2.1652	1.1002	2.1754	3.4244	3.8959	4.7037	5.1484	2.4811		2.5090	4.3375	4.9972	5.5988	6.2450	4.6797
H11	3.9384	3.4310	2.1782	1.0998	2.1762	3.4282	5.4101	6.3507	4.3310	2.5090		2.5106	4.3363	5.9258	7.4039	6.2794
H12	3.4465	3.9047	3.4262	2.1743	1.1001	2.1699	4.6558	5.9208	5.0045	4.3375	2.5106		2.4959	4.6937	6.7859	6.2888
H13	2.1721	3.4223	3.8970	3.4260	2.1706	1.1012	2.6780	4.0276	4.3379	4.9972	4.3363	2.4959		2.3364	4.6690	4.7285
H14	2.1750	3.4798	4.6236	4.8480	4.0232	2.6225	1.1042	2.1072	3.8613	5.5988	5.9258	4.6937	2.3364		2.4300	3.1105
H15	3.5150	4.1707	5.5643	6.3120	5.9102	4.6161	2.1324	1.0990	3.8639	6.2450	7.4039	6.7859	4.6690	2.4300		1.8721
H16	2.8518	2.8524	4.2124	5.2516	5.2569	4.2396	2.1528	1.1005	2.2013	4.6797	6.2794	6.2888	4.7285	3.1105	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.908	C1	C2	H9	119.773
C1	C6	C5	121.300	C1	C6	H13	118.905
C1	C7	C8	127.618	C1	C7	H14	114.399
C2	C1	C6	117.868	C2	C1	C7	123.225
C2	C3	C4	120.444	C2	C3	H10	119.620
C3	C2	H9	119.319	C3	C4	C5	119.439
C3	C4	H11	120.225	C4	C3	H10	119.937
C4	C5	C6	120.040	C4	C5	H12	120.139
C5	C4	H11	120.335	C5	C6	H13	119.794
C6	C1	C7	118.906	C6	C5	H12	119.820
C7	C8	H15	120.737	C7	C8	H16	122.600
C8	C7	H14	117.983	H15	C8	H16	116.663

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBE/cc-pVDZ

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	0.029
2	C	-0.005
3	C	0.034
4	C	0.024
5	C	0.029
6	C	0.005
7	C	-0.036
8	C	0.010
9	H	-0.031
10	H	-0.019
11	H	-0.020
12	H	-0.019
13	H	-0.031
14	H	-0.021
15	H	0.029
16	H	0.023

	x	y	z	Total
	0.068	-0.170	0.000	0.184
CHELPG
AIM
ESP

	x	y	z
x	15.467	-2.917	0.000
y	-2.917	19.213	0.000
z	0.000	0.000	4.836

<r²>	280.602
(<r²>)^1/2	16.751

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)