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	hartrees
Energy at 0K	-309.642075
Energy at 298.15K
HF Energy	-309.642075
Nuclear repulsion energy	321.500033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	10.11
2	A'	3223	3083	12.16
3	A'	3212	3073	27.25
4	A'	3202	3063	10.51
5	A'	3196	3057	1.17
6	A'	3189	3051	3.20
7	A'	3170	3032	2.53
8	A'	3155	3019	12.84
9	A'	1725	1650	14.66
10	A'	1679	1606	3.54
11	A'	1652	1580	2.85
12	A'	1550	1482	10.18
13	A'	1498	1433	5.27
14	A'	1462	1398	6.43
15	A'	1373	1313	1.92
16	A'	1347	1289	0.33
17	A'	1325	1267	3.51
18	A'	1238	1184	1.55
19	A'	1216	1163	0.25
20	A'	1188	1136	0.33
21	A'	1122	1073	5.25
22	A'	1070	1024	0.35
23	A'	1050	1004	6.16
24	A'	1028	983	0.11
25	A'	796	762	0.08
26	A'	638	611	0.03
27	A'	567	542	5.07
28	A'	453	433	0.13
29	A'	241	231	0.44
30	A"	1047	1002	16.28
31	A"	1022	977	0.43
32	A"	1005	962	0.05
33	A"	951	910	43.15
34	A"	945	904	1.99
35	A"	866	828	0.06
36	A"	806	771	32.60
37	A"	714	683	45.89
38	A"	660	632	0.04
39	A"	446	427	9.37
40	A"	410	392	1.11
41	A"	201	192	2.35
42	A"	34i	33i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.554
C2	-0.999	-0.420
C3	-0.677	-1.763
C4	0.650	-2.167
C5	1.653	-1.213
C6	1.328	0.133
C7	-0.284	1.996
C8	-1.476	2.579
H9	-2.039	-0.128
H10	-1.466	-2.503
H11	0.898	-3.220
H12	2.691	-1.516
H13	2.116	0.874
H14	0.593	2.634
H15	-1.561	3.656
H16	-2.401	2.019

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3950	2.4146	2.7983	2.4199	1.3931	1.4690	2.5050	2.1504	3.3905	3.8793	3.3950	2.1400	2.1625	3.4722	2.8127
C2	1.3950		1.3815	2.4027	2.7674	2.3910	2.5187	3.0360	1.0810	2.1348	3.3817	3.8487	3.3727	3.4436	4.1142	2.8133
C3	2.4146	1.3815		1.3875	2.3938	2.7594	3.7794	4.4148	2.1287	1.0812	2.1451	3.3769	3.8418	4.5771	5.4908	4.1567
C4	2.7983	2.4027	1.3875		1.3838	2.3976	4.2665	5.2003	3.3756	2.1427	1.0810	2.1419	3.3765	4.8016	6.2290	5.1805
C5	2.4199	2.7674	2.3938	1.3838		1.3846	3.7481	4.9158	3.8483	3.3746	2.1435	1.0813	2.1386	3.9906	5.8342	5.1848
C6	1.3931	2.3910	2.7594	2.3976	1.3846		2.4636	3.7204	3.3771	3.8406	3.3797	2.1390	1.0824	2.6070	4.5562	4.1790
C7	1.4690	2.5187	3.7794	4.2665	3.7481	2.4636		1.3264	2.7547	4.6510	5.3475	4.6023	2.6491	1.0850	2.0945	2.1173
C8	2.5050	3.0360	4.4148	5.2003	4.9158	3.7204	1.3264		2.7643	5.0814	6.2652	5.8415	3.9753	2.0694	1.0807	1.0818
H9	2.1504	1.0810	2.1287	3.3756	3.8483	3.3771	2.7547	2.7643		2.4434	4.2647	4.9296	4.2744	3.8152	3.8136	2.1768
H10	3.3905	2.1348	1.0812	2.1427	3.3746	3.8406	4.6510	5.0814	2.4434		2.4702	4.2722	4.9230	5.5340	6.1594	4.6174
H11	3.8793	3.3817	2.1451	1.0810	2.1435	3.3797	5.3475	6.2652	4.2647	2.4702		2.4732	4.2715	5.8615	7.3020	6.1909
H12	3.3950	3.8487	3.3769	2.1419	1.0813	2.1390	4.6023	5.8415	4.9296	4.2722	2.4732		2.4586	4.6500	6.6952	6.1987
H13	2.1400	3.3727	3.8418	3.3765	2.1386	1.0824	2.6491	3.9753	4.2744	4.9230	4.2715	2.4586		2.3270	4.6105	4.6600
H14	2.1625	3.4436	4.5771	4.8016	3.9906	2.6070	1.0850	2.0694	3.8152	5.5340	5.8615	4.6500	2.3270		2.3843	3.0569
H15	3.4722	4.1142	5.4908	6.2290	5.8342	4.5562	2.0945	1.0807	3.8136	6.1594	7.3020	6.6952	4.6105	2.3843		1.8400
H16	2.8127	2.8133	4.1567	5.1805	5.1848	4.1790	2.1173	1.0818	2.1768	4.6174	6.1909	6.1987	4.6600	3.0569	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.836	C1	C2	H9	120.033
C1	C6	C5	121.193	C1	C6	H13	119.111
C1	C7	C8	127.234	C1	C7	H14	114.886
C2	C1	C6	118.087	C2	C1	C7	123.132
C2	C3	C4	120.382	C2	C3	H10	119.692
C3	C2	H9	119.131	C3	C4	C5	119.488
C3	C4	H11	120.168	C4	C3	H10	119.926
C4	C5	C6	120.014	C4	C5	H12	120.164
C5	C4	H11	120.344	C5	C6	H13	119.696
C6	C1	C7	118.781	C6	C5	H12	119.822
C7	C8	H15	120.616	C7	C8	H16	122.767
C8	C7	H14	117.880	H15	C8	H16	116.617

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: wB97X-D/aug-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	1.807
2	C	-0.778
3	C	-0.693
4	C	-0.411
5	C	-0.484
6	C	-1.238
7	C	-0.410
8	C	-1.142
9	H	0.536
10	H	0.480
11	H	0.534
12	H	0.472
13	H	0.513
14	H	0.271
15	H	0.355
16	H	0.189

	x	y	z	Total
	0.066	-0.162	0.000	0.174
CHELPG
AIM
ESP

	x	y	z
x	15.941	-2.637	0.000
y	-2.637	19.010	0.000
z	0.000	0.000	8.580

<r²>	274.840
(<r²>)^1/2	16.578

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)