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	hartrees
Energy at 0K	-309.432008
Energy at 298.15K	-309.439909
Nuclear repulsion energy	319.973229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3130	20.05
2	A'	3246	3096	17.64
3	A'	3232	3083	39.28
4	A'	3223	3074	12.18
5	A'	3213	3064	1.29
6	A'	3205	3057	9.52
7	A'	3194	3046	2.10
8	A'	3172	3025	18.67
9	A'	1734	1653	8.40
10	A'	1685	1607	1.68
11	A'	1659	1582	2.39
12	A'	1562	1490	12.98
13	A'	1520	1450	3.14
14	A'	1501	1431	9.02
15	A'	1401	1336	1.16
16	A'	1396	1331	2.33
17	A'	1355	1293	1.32
18	A'	1265	1206	2.95
19	A'	1237	1180	0.44
20	A'	1221	1164	0.15
21	A'	1144	1091	3.80
22	A'	1085	1035	1.06
23	A'	1064	1015	6.91
24	A'	1036	989	0.07
25	A'	805	767	0.21
26	A'	646	616	0.03
27	A'	575	549	4.03
28	A'	459	437	0.09
29	A'	257	245	0.46
30	A"	1056	1007	14.32
31	A"	1035	987	0.91
32	A"	1007	960	0.14
33	A"	968	923	60.21
34	A"	957	912	2.96
35	A"	878	837	0.39
36	A"	821	783	41.83
37	A"	728	694	43.95
38	A"	669	638	0.10
39	A"	452	431	7.54
40	A"	418	399	0.38
41	A"	209	200	2.04
42	A"	33	31	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.009	-0.419
C3	-0.689	-1.772
C4	0.646	-2.182
C5	1.659	-1.225
C6	1.336	0.130
C7	-0.276	2.001
C8	-1.473	2.602
H9	-2.050	-0.117
H10	-1.483	-2.510
H11	0.891	-3.238
H12	2.698	-1.532
H13	2.127	0.873
H14	0.614	2.628
H15	-1.555	3.682
H16	-2.407	2.051

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4050	2.4307	2.8167	2.4359	1.4033	1.4682	2.5180	2.1589	3.4088	3.9005	3.4138	2.1503	2.1578	3.4885	2.8319
C2	1.4050		1.3906	2.4187	2.7868	2.4082	2.5284	3.0556	1.0840	2.1447	3.4000	3.8707	3.3917	3.4518	4.1366	2.8379
C3	2.4307	1.3906		1.3966	2.4104	2.7778	3.7956	4.4431	2.1427	1.0841	2.1555	3.3954	3.8632	4.5885	5.5220	4.1913
C4	2.8167	2.4187	1.3966		1.3937	2.4130	4.2841	5.2322	3.3964	2.1537	1.0838	2.1525	3.3952	4.8102	6.2637	5.2196
C5	2.4359	2.7868	2.4104	1.3937		1.3925	3.7616	4.9443	3.8707	3.3941	2.1547	1.0839	2.1491	3.9915	5.8655	5.2212
C6	1.4033	2.4082	2.7778	2.4130	1.3925		2.4699	3.7414	3.3952	3.8619	3.3972	2.1489	1.0854	2.6001	4.5800	4.2074
C7	1.4682	2.5284	3.7956	4.2841	3.7616	2.4699		1.3389	2.7632	4.6702	5.3678	4.6185	2.6551	1.0886	2.1121	2.1317
C8	2.5180	3.0556	4.4431	5.2322	4.9443	3.7414	1.3389		2.7794	5.1120	6.3000	5.8723	3.9937	2.0871	1.0833	1.0846
H9	2.1589	1.0840	2.1427	3.3964	3.8707	3.3952	2.7632	2.7794		2.4597	4.2885	4.9546	4.2931	3.8254	3.8309	2.1973
H10	3.4088	2.1447	1.0841	2.1537	3.3941	3.8619	4.6702	5.1120	2.4597		2.4826	4.2935	4.9473	5.5494	6.1925	4.6542
H11	3.9005	3.4000	2.1555	1.0838	2.1547	3.3972	5.3678	6.3000	4.2885	2.4826		2.4850	4.2927	5.8724	7.3396	6.2332
H12	3.4138	3.8707	3.3954	2.1525	1.0839	2.1489	4.6185	5.8723	4.9546	4.2935	2.4850		2.4717	4.6527	6.7289	6.2372
H13	2.1503	3.3917	3.8632	3.3952	2.1491	1.0854	2.6551	3.9937	4.2931	4.9473	4.2927	2.4717		2.3172	4.6318	4.6851
H14	2.1578	3.4518	4.5885	4.8102	3.9915	2.6001	1.0886	2.0871	3.8254	5.5494	5.8724	4.6527	2.3172		2.4122	3.0759
H15	3.4885	4.1366	5.5220	6.2637	5.8655	4.5800	2.1121	1.0833	3.8309	6.1925	7.3396	6.7289	4.6318	2.4122		1.8397
H16	2.8319	2.8379	4.1913	5.2196	5.2212	4.2074	2.1317	1.0846	2.1973	4.6542	6.2332	6.2372	4.6851	3.0759	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.794	C1	C2	H9	119.750
C1	C6	C5	121.216	C1	C6	H13	118.993
C1	C7	C8	127.475	C1	C7	H14	114.301
C2	C1	C6	118.081	C2	C1	C7	123.268
C2	C3	C4	120.403	C2	C3	H10	119.631
C3	C2	H9	119.456	C3	C4	C5	119.502
C3	C4	H11	120.159	C4	C3	H10	119.966
C4	C5	C6	120.004	C4	C5	H12	120.119
C5	C4	H11	120.339	C5	C6	H13	119.791
C6	C1	C7	118.652	C6	C5	H12	119.877
C7	C8	H15	121.023	C7	C8	H16	122.853
C8	C7	H14	118.225	H15	C8	H16	116.125

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B1B95/6-31G

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	0.043
2	C	-0.151
3	C	-0.161
4	C	-0.146
5	C	-0.156
6	C	-0.184
7	C	-0.115
8	C	-0.337
9	H	0.152
10	H	0.153
11	H	0.153
12	H	0.154
13	H	0.153
14	H	0.145
15	H	0.148
16	H	0.146

	x	y	z	Total
	0.077	-0.148	0.000	0.167
CHELPG
AIM
ESP

	x	y	z
x	14.146	-2.630	0.000
y	-2.630	17.135	0.000
z	0.000	0.000	3.677

<r²>	276.567
(<r²>)^1/2	16.630

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)