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	hartrees
Energy at 0K	-307.829980
Energy at 298.15K	-307.837811
Nuclear repulsion energy	319.754659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3127	12.36
2	A'	3228	3103	9.15
3	A'	3217	3092	20.94
4	A'	3209	3084	10.26
5	A'	3198	3074	0.15
6	A'	3192	3068	4.92
7	A'	3173	3050	2.57
8	A'	3156	3033	11.54
9	A'	1704	1638	8.67
10	A'	1642	1579	0.87
11	A'	1619	1556	3.59
12	A'	1549	1489	14.96
13	A'	1514	1455	3.56
14	A'	1490	1432	11.33
15	A'	1405	1350	3.63
16	A'	1374	1321	0.02
17	A'	1333	1281	2.35
18	A'	1250	1202	1.50
19	A'	1238	1190	1.55
20	A'	1229	1182	0.71
21	A'	1134	1090	4.89
22	A'	1078	1036	3.23
23	A'	1063	1022	4.26
24	A'	1037	997	0.95
25	A'	798	767	0.45
26	A'	656	631	0.03
27	A'	576	553	3.34
28	A'	460	442	0.10
29	A'	241	232	0.34
30	A"	1044	1003	15.32
31	A"	1031	991	3.06
32	A"	1004	965	0.13
33	A"	955	918	64.54
34	A"	946	909	3.06
35	A"	864	831	0.53
36	A"	812	780	42.09
37	A"	724	696	58.20
38	A"	667	641	1.24
39	A"	447	430	10.63
40	A"	418	401	0.61
41	A"	206	198	2.86
42	A"	14	14	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.560
C2	-1.007	-0.421
C3	-0.682	-1.774
C4	0.656	-2.180
C5	1.666	-1.218
C6	1.340	0.137
C7	-0.286	2.005
C8	-1.489	2.588
H9	-2.050	-0.123
H10	-1.473	-2.517
H11	0.905	-3.235
H12	2.708	-1.523
H13	2.129	0.883
H14	0.600	2.640
H15	-1.588	3.669
H16	-2.416	2.022

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4061	2.4314	2.8170	2.4366	1.4050	1.4732	2.5162	2.1612	3.4113	3.9018	3.4158	2.1534	2.1646	3.4908	2.8234
C2	1.4061		1.3912	2.4202	2.7894	2.4123	2.5313	3.0478	1.0848	2.1469	3.4025	3.8745	3.3966	3.4572	4.1312	2.8198
C3	2.4314	1.3912		1.3978	2.4128	2.7816	3.7997	4.4361	2.1439	1.0852	2.1576	3.3986	3.8679	4.5960	5.5177	4.1727
C4	2.8170	2.4202	1.3978		1.3947	2.4152	4.2894	5.2281	3.3986	2.1551	1.0848	2.1543	3.3986	4.8197	6.2640	5.2042
C5	2.4366	2.7894	2.4128	1.3947		1.3935	3.7682	4.9440	3.8742	3.3969	2.1559	1.0851	2.1516	4.0025	5.8710	5.2111
C6	1.4050	2.4123	2.7816	2.4152	1.3935		2.4767	3.7434	3.4000	3.8668	3.3999	2.1504	1.0863	2.6102	4.5875	4.2019
C7	1.4732	2.5313	3.7997	4.2894	3.7682	2.4767		1.3371	2.7647	4.6753	5.3742	4.6267	2.6629	1.0897	2.1124	2.1297
C8	2.5162	3.0478	4.4361	5.2281	4.9440	3.7434	1.3371		2.7691	5.1052	6.2966	5.8747	3.9999	2.0898	1.0853	1.0859
H9	2.1612	1.0848	2.1439	3.3986	3.8742	3.4000	2.7647	2.7691		2.4623	4.2918	4.9592	4.2988	3.8287	3.8206	2.1760
H10	3.4113	2.1469	1.0852	2.1551	3.3969	3.8668	4.6753	5.1052	2.4623		2.4842	4.2968	4.9531	5.5577	6.1871	4.6356
H11	3.9018	3.4025	2.1576	1.0848	2.1559	3.3999	5.3742	6.2966	4.2918	2.4842		2.4861	4.2964	5.8831	7.3406	6.2181
H12	3.4158	3.8745	3.3986	2.1543	1.0851	2.1504	4.6267	5.8747	4.9592	4.2968	2.4861		2.4744	4.6657	6.7379	6.2297
H13	2.1534	3.3966	3.8679	3.3986	2.1516	1.0863	2.6629	3.9999	4.2988	4.9531	4.2964	2.4744		2.3290	4.6447	4.6851
H14	2.1646	3.4572	4.5960	4.8197	4.0025	2.6102	1.0897	2.0898	3.8287	5.5577	5.8831	4.6657	2.3290		2.4173	3.0782
H15	3.4908	4.1312	5.5177	6.2640	5.8710	4.5875	2.1124	1.0853	3.8206	6.1871	7.3406	6.7379	4.6447	2.4173		1.8439
H16	2.8234	2.8198	4.1727	5.2042	5.2111	4.2019	2.1297	1.0859	2.1760	4.6356	6.2181	6.2297	4.6851	3.0782	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.733	C1	C2	H9	119.815
C1	C6	C5	121.074	C1	C6	H13	119.063
C1	C7	C8	127.047	C1	C7	H14	114.425
C2	C1	C6	118.213	C2	C1	C7	123.059
C2	C3	C4	120.393	C2	C3	H10	119.700
C3	C2	H9	119.452	C3	C4	C5	119.543
C3	C4	H11	120.175	C4	C3	H10	119.906
C4	C5	C6	120.044	C4	C5	H12	120.113
C5	C4	H11	120.282	C5	C6	H13	119.862
C6	C1	C7	118.728	C6	C5	H12	119.843
C7	C8	H15	121.041	C7	C8	H16	122.699
C8	C7	H14	118.528	H15	C8	H16	116.260

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3PW91/3-21G

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	-0.034
2	C	-0.215
3	C	-0.212
4	C	-0.215
5	C	-0.214
6	C	-0.209
7	C	-0.195
8	C	-0.419
9	H	0.214
10	H	0.217
11	H	0.217
12	H	0.217
13	H	0.213
14	H	0.212
15	H	0.215
16	H	0.208

	x	y	z	Total
	0.049	-0.111	0.000	0.121
CHELPG
AIM
ESP

	x	y	z
x	13.682	-2.614	-0.000
y	-2.614	16.618	-0.001
z	-0.000	-0.001	3.007

<r²>	276.728
(<r²>)^1/2	16.635

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)