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	hartrees
Energy at 0K	-309.231230
Energy at 298.15K	-309.238758
Nuclear repulsion energy	318.022902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3130	13.81
2	A'	3141	3090	17.48
3	A'	3131	3080	36.34
4	A'	3123	3072	11.01
5	A'	3114	3062	0.74
6	A'	3105	3054	9.68
7	A'	3102	3051	3.53
8	A'	3077	3026	17.53
9	A'	1662	1634	9.16
10	A'	1619	1592	0.72
11	A'	1592	1565	2.18
12	A'	1500	1475	8.08
13	A'	1455	1431	4.13
14	A'	1427	1404	4.42
15	A'	1368	1345	1.35
16	A'	1329	1307	2.60
17	A'	1296	1275	1.43
18	A'	1211	1191	2.22
19	A'	1182	1162	0.08
20	A'	1160	1140	0.10
21	A'	1093	1075	4.24
22	A'	1039	1022	0.24
23	A'	1017	1000	6.10
24	A'	987	970	0.03
25	A'	772	759	0.24
26	A'	614	604	0.03
27	A'	544	535	4.35
28	A'	438	431	0.09
29	A'	230	226	0.43
30	A"	998	981	15.29
31	A"	950	935	0.12
32	A"	922	907	0.00
33	A"	888	873	3.53
34	A"	873	859	36.39
35	A"	820	807	0.43
36	A"	772	760	28.83
37	A"	687	676	31.50
38	A"	634	623	0.03
39	A"	431	424	5.28
40	A"	396	390	0.27
41	A"	201	198	1.48
42	A"	49	48	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.013	-0.422
C3	-0.690	-1.781
C4	0.653	-2.194
C5	1.670	-1.230
C6	1.345	0.132
C7	-0.281	2.009
C8	-1.487	2.614
H9	-2.065	-0.119
H10	-1.492	-2.528
H11	0.902	-3.260
H12	2.721	-1.538
H13	2.144	0.883
H14	0.614	2.646
H15	-1.568	3.704
H16	-2.430	2.058

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4141	2.4460	2.8353	2.4518	1.4128	1.4714	2.5312	2.1756	3.4338	3.9301	3.4391	2.1671	2.1699	3.5090	2.8521
C2	1.4141		1.3973	2.4320	2.8018	2.4216	2.5387	3.0723	1.0948	2.1597	3.4236	3.8969	3.4154	3.4728	4.1633	2.8562
C3	2.4460	1.3973		1.4050	2.4238	2.7931	3.8127	4.4667	2.1569	1.0952	2.1728	3.4197	3.8895	4.6159	5.5554	4.2151
C4	2.8353	2.4320	1.4050		1.4014	2.4266	4.3059	5.2623	3.4191	2.1704	1.0948	2.1695	3.4189	4.8405	6.3025	5.2520
C5	2.4518	2.8018	2.4238	1.4014		1.4001	3.7817	4.9738	3.8966	3.4178	2.1706	1.0951	2.1651	4.0176	5.9019	5.2557
C6	1.4128	2.4216	2.7931	2.4266	1.4001		2.4839	3.7653	3.4190	3.8883	3.4208	2.1640	1.0964	2.6186	4.6095	4.2380
C7	1.4714	2.5387	3.8127	4.3059	3.7817	2.4839		1.3483	2.7772	4.6957	5.4007	4.6475	2.6741	1.0990	2.1280	2.1494
C8	2.5312	3.0723	4.4667	5.2623	4.9738	3.7653	1.3483		2.7936	5.1413	6.3409	5.9112	4.0221	2.1011	1.0936	1.0951
H9	2.1756	1.0948	2.1569	3.4191	3.8966	3.4190	2.7772	2.7936		2.4755	4.3204	4.9917	4.3264	3.8506	3.8558	2.2077
H10	3.4338	2.1597	1.0952	2.1704	3.4178	3.8883	4.6957	5.1413	2.4755		2.5032	4.3272	4.9847	5.5862	6.2323	4.6805
H11	3.9301	3.4236	2.1728	1.0948	2.1706	3.4208	5.4007	6.3409	4.3204	2.5032		2.5047	4.3249	5.9135	7.3894	6.2756
H12	3.4391	3.8969	3.4197	2.1695	1.0951	2.1640	4.6475	5.9112	4.9917	4.3272	2.5047		2.4888	4.6851	6.7734	6.2822
H13	2.1671	3.4154	3.8895	3.4189	2.1651	1.0964	2.6741	4.0221	4.3264	4.9847	4.3249	2.4888		2.3347	4.6626	4.7226
H14	2.1699	3.4728	4.6159	4.8405	4.0176	2.6186	1.0990	2.1011	3.8506	5.5862	5.9135	4.6851	2.3347		2.4251	3.1008
H15	3.5090	4.1633	5.5554	6.3025	5.9019	4.6095	2.1280	1.0936	3.8558	6.2323	7.3894	6.7734	4.6626	2.4251		1.8585
H16	2.8521	2.8562	4.2151	5.2520	5.2557	4.2380	2.1494	1.0951	2.2077	4.6805	6.2756	6.2822	4.7226	3.1008	1.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.917	C1	C2	H9	119.707
C1	C6	C5	121.295	C1	C6	H13	118.918
C1	C7	C8	127.657	C1	C7	H14	114.398
C2	C1	C6	117.877	C2	C1	C7	123.231
C2	C3	C4	120.422	C2	C3	H10	119.607
C3	C2	H9	119.376	C3	C4	C5	119.460
C3	C4	H11	120.223	C4	C3	H10	119.971
C4	C5	C6	120.029	C4	C5	H12	120.186
C5	C4	H11	120.317	C5	C6	H13	119.788
C6	C1	C7	118.892	C6	C5	H12	119.785
C7	C8	H15	120.895	C7	C8	H16	122.869
C8	C7	H14	117.945	H15	C8	H16	116.236

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.170
2	C	-0.185
3	C	-0.140
4	C	-0.137
5	C	-0.138
6	C	-0.201
7	C	-0.129
8	C	-0.368
9	H	0.134
10	H	0.139
11	H	0.138
12	H	0.139
13	H	0.136
14	H	0.136
15	H	0.154
16	H	0.151

	x	y	z	Total
	0.080	-0.173	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	14.707	-2.854	0.000
y	-2.854	18.379	0.000
z	0.000	0.000	4.149

<r²>	279.497
(<r²>)^1/2	16.718

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)