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	hartrees
Energy at 0K	-309.438158
Energy at 298.15K	-309.445674
HF Energy	-309.438158
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3130	21.37
2	A'	3153	3092	19.78
3	A'	3145	3084	50.23
4	A'	3135	3074	27.48
5	A'	3124	3063	0.07
6	A'	3117	3056	13.24
7	A'	3114	3053	6.17
8	A'	3089	3028	21.38
9	A'	1670	1637	9.55
10	A'	1623	1591	0.74
11	A'	1597	1565	2.15
12	A'	1514	1484	7.36
13	A'	1470	1441	2.42
14	A'	1446	1418	4.90
15	A'	1361	1334	0.86
16	A'	1350	1324	2.58
17	A'	1312	1286	1.58
18	A'	1218	1194	1.59
19	A'	1197	1173	0.08
20	A'	1174	1151	0.11
21	A'	1102	1081	3.49
22	A'	1048	1028	0.31
23	A'	1028	1008	4.97
24	A'	997	978	0.03
25	A'	777	762	0.17
26	A'	622	610	0.02
27	A'	552	541	4.89
28	A'	445	436	0.08
29	A'	243	239	0.48
30	A"	1005	985	14.93
31	A"	955	936	0.10
32	A"	927	909	0.00
33	A"	890	873	4.04
34	A"	875	857	35.39
35	A"	823	807	0.45
36	A"	773	758	28.38
37	A"	689	675	30.86
38	A"	635	622	0.03
39	A"	433	424	5.06
40	A"	398	390	0.27
41	A"	197	193	1.45
42	A"	15	14	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.564
C2	-1.012	-0.421
C3	-0.690	-1.780
C4	0.652	-2.192
C5	1.668	-1.229
C6	1.344	0.132
C7	-0.281	2.008
C8	-1.485	2.612
H9	-2.061	-0.121
H10	-1.489	-2.524
H11	0.900	-3.254
H12	2.715	-1.537
H13	2.140	0.879
H14	0.611	2.643
H15	-1.565	3.699
H16	-2.424	2.058

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4130	2.4435	2.8324	2.4493	1.4116	1.4710	2.5290	2.1716	3.4279	3.9232	3.4330	2.1630	2.1668	3.5035	2.8475
C2	1.4130		1.3961	2.4300	2.7998	2.4202	2.5373	3.0696	1.0902	2.1554	3.4179	3.8909	3.4101	3.4679	4.1570	2.8531
C3	2.4435	1.3961		1.4039	2.4220	2.7911	3.8100	4.4627	2.1514	1.0912	2.1684	3.4140	3.8831	4.6103	5.5479	4.2113
C4	2.8324	2.4300	1.4039		1.4003	2.4246	4.3026	5.2574	3.4124	2.1660	1.0908	2.1650	3.4126	4.8354	6.2941	5.2464
C5	2.4493	2.7998	2.4220	1.4003		1.3989	3.7788	4.9691	3.8899	3.4121	2.1663	1.0911	2.1601	4.0139	5.8939	5.2491
C6	1.4116	2.4202	2.7911	2.4246	1.3989		2.4821	3.7616	3.4136	3.8823	3.4150	2.1597	1.0920	2.6161	4.6027	4.2318
C7	1.4710	2.5373	3.8100	4.3026	3.7788	2.4821		1.3465	2.7753	4.6899	5.3934	4.6414	2.6714	1.0948	2.1230	2.1440
C8	2.5290	3.0696	4.4627	5.2574	4.9691	3.7616	1.3465		2.7931	5.1352	6.3321	5.9031	4.0175	2.0958	1.0900	1.0908
H9	2.1716	1.0902	2.1514	3.4124	3.8899	3.4136	2.7753	2.7931		2.4693	4.3103	4.9810	4.3180	3.8444	3.8520	2.2094
H10	3.4279	2.1554	1.0912	2.1660	3.4121	3.8823	4.6899	5.1352	2.4693		2.4978	4.3182	4.9744	5.5769	6.2226	4.6759
H11	3.9232	3.4179	2.1684	1.0908	2.1663	3.4150	5.3934	6.3321	4.3103	2.4978		2.4993	4.3154	5.9045	7.3770	6.2665
H12	3.4330	3.8909	3.4140	2.1650	1.0911	2.1597	4.6414	5.9031	4.9810	4.3182	2.4993		2.4831	4.6795	6.7624	6.2718
H13	2.1630	3.4101	3.8831	3.4126	2.1601	1.0920	2.6714	4.0175	4.3180	4.9744	4.3154	2.4831		2.3346	4.6561	4.7142
H14	2.1668	3.4679	4.6103	4.8354	4.0139	2.6161	1.0948	2.0958	3.8444	5.5769	5.9045	4.6795	2.3346		2.4187	3.0912
H15	3.5035	4.1570	5.5479	6.2941	5.8939	4.6027	2.1230	1.0900	3.8520	6.2226	7.3770	6.7624	4.6561	2.4187		1.8521
H16	2.8475	2.8531	4.2113	5.2464	5.2491	4.2318	2.1440	1.0908	2.2094	4.6759	6.2665	6.2718	4.7142	3.0912	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.863	C1	C2	H9	119.890
C1	C6	C5	121.271	C1	C6	H13	119.022
C1	C7	C8	127.641	C1	C7	H14	114.450
C2	C1	C6	117.944	C2	C1	C7	123.249
C2	C3	C4	120.434	C2	C3	H10	119.602
C3	C2	H9	119.247	C3	C4	C5	119.476
C3	C4	H11	120.217	C4	C3	H10	119.964
C4	C5	C6	120.012	C4	C5	H12	120.178
C5	C4	H11	120.307	C5	C6	H13	119.707
C6	C1	C7	118.807	C6	C5	H12	119.810
C7	C8	H15	120.863	C7	C8	H16	122.909
C8	C7	H14	117.909	H15	C8	H16	116.228

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B97D3/6-31G*

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	0.165
2	C	-0.182
3	C	-0.135
4	C	-0.133
5	C	-0.133
6	C	-0.197
7	C	-0.123
8	C	-0.358
9	H	0.132
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.132
14	H	0.132
15	H	0.149
16	H	0.147

	x	y	z	Total
	0.083	-0.180	0.000	0.198
CHELPG
AIM
ESP

	x	y	z
x	14.692	-2.868	0.000
y	-2.868	18.340	0.000
z	0.000	0.000	4.135

<r²>	278.937
(<r²>)^1/2	16.701

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)