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	hartrees
Energy at 0K	-345.683129
Energy at 298.15K	-345.691869
HF Energy	-344.580945
Nuclear repulsion energy	345.617723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3078	5.04
2	A'	3253	3065	7.51
3	A'	3247	3059	15.73
4	A'	3232	3045	15.45
5	A'	3231	3044	15.57
6	A'	3224	3037	2.50
7	A'	3086	2908	40.48
8	A'	1687	1590	59.24
9	A'	1668	1571	15.76
10	A'	1574	1483	0.56
11	A'	1564	1473	111.38
12	A'	1524	1436	19.85
13	A'	1515	1428	4.02
14	A'	1474	1389	10.51
15	A'	1368	1289	1.42
16	A'	1317	1241	219.49
17	A'	1235	1164	10.24
18	A'	1230	1159	5.18
19	A'	1213	1143	1.99
20	A'	1130	1065	8.72
21	A'	1097	1034	44.68
22	A'	1065	1003	2.65
23	A'	1025	965	0.80
24	A'	808	761	15.49
25	A'	630	594	0.35
26	A'	563	530	5.76
27	A'	449	423	0.74
28	A'	268	252	2.68
29	A"	3167	2984	35.82
30	A"	1556	1466	5.61
31	A"	1204	1134	0.67
32	A"	893	842	0.22
33	A"	888	836	0.74
34	A"	841	792	1.45
35	A"	810	763	0.39
36	A"	738	695	89.99
37	A"	540	508	0.57
38	A"	476	449	4.47
39	A"	408	385	0.01
40	A"	288	272	0.27
41	A"	214	202	0.55
42	A"	85	80	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.529	0.000
C2	0.932	-0.512	0.000
C3	0.478	-1.835	0.000
C4	-0.883	-2.125	0.000
C5	-1.806	-1.075	0.000
C6	-1.371	0.244	0.000
O7	0.316	1.863	0.000
C8	1.699	2.194	0.000
H9	1.998	-0.317	0.000
H10	1.206	-2.642	0.000
H11	-1.224	-3.156	0.000
H12	-2.873	-1.285	0.000
H13	-2.070	1.075	0.000
H14	1.737	3.282	0.000
H15	2.202	1.810	0.894
H16	2.202	1.810	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3973	2.4117	2.7971	2.4158	1.4000	1.3706	2.3785	2.1697	3.3927	3.8834	3.3978	2.1407	3.2555	2.6998	2.6998
C2	1.3973		1.3981	2.4275	2.7948	2.4231	2.4536	2.8128	1.0843	2.1471	3.4113	3.8820	3.3953	3.8793	2.7940	2.7940
C3	2.4117	1.3981		1.3913	2.4068	2.7814	3.7011	4.2095	2.1484	1.0873	2.1547	3.3952	3.8674	5.2698	4.1299	4.1299
C4	2.7971	2.4275	1.3913		1.3978	2.4183	4.1641	5.0317	3.4014	2.1523	1.0863	2.1596	3.4129	6.0087	5.0794	5.0794
C5	2.4158	2.7948	2.4068	1.3978		1.3890	3.6244	4.7929	3.8790	3.3954	2.1609	1.0871	2.1663	5.6164	5.0189	5.0189
C6	1.4000	2.4231	2.7814	2.4183	1.3890		2.3380	3.6366	3.4149	3.8687	3.4032	2.1435	1.0862	4.3465	4.0020	4.0020
O7	1.3706	2.4536	3.7011	4.1641	3.6244	2.3380		1.4219	2.7531	4.5917	5.2502	4.4810	2.5128	2.0087	2.0878	2.0878
C8	2.3785	2.8128	4.2095	5.0317	4.7929	3.6366	1.4219		2.5282	4.8605	6.0965	5.7450	3.9315	1.0892	1.0953	1.0953
H9	2.1697	1.0843	2.1484	3.4014	3.8790	3.4149	2.7531	2.5282		2.4561	4.2947	4.9661	4.2994	3.6085	2.3160	2.3160
H10	3.3927	2.1471	1.0873	2.1523	3.3954	3.8687	4.5917	4.8605	2.4561		2.4842	4.2986	4.9546	5.9478	4.6485	4.6485
H11	3.8834	3.4113	2.1547	1.0863	2.1609	3.4032	5.2502	6.0965	4.2947	2.4842		2.4937	4.3150	7.0870	6.0993	6.0993
H12	3.3978	3.8820	3.3952	2.1596	1.0871	2.1435	4.4810	5.7450	4.9661	4.2986	2.4937		2.4931	6.4897	6.0111	6.0111
H13	2.1407	3.3953	3.8674	3.4129	2.1663	1.0862	2.5128	3.9315	4.2994	4.9546	4.3150	2.4931		4.4010	4.4261	4.4261
H14	3.2555	3.8793	5.2698	6.0087	5.6164	4.3465	2.0087	1.0892	3.6085	5.9478	7.0870	6.4897	4.4010		1.7841	1.7841
H15	2.6998	2.7940	4.1299	5.0794	5.0189	4.0020	2.0878	1.0953	2.3160	4.6485	6.0993	6.0111	4.4261	1.7841		1.7881
H16	2.6998	2.7940	4.1299	5.0794	5.0189	4.0020	2.0878	1.0953	2.3160	4.6485	6.0993	6.0111	4.4261	1.7841	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.252	C1	C2	H9	121.417
C1	C6	C5	120.033	C1	C6	H13	118.314
C1	O7	C8	116.791	C2	C1	C6	120.045
C2	C1	O7	124.857	C2	C3	C4	120.979
C2	C3	H10	118.985	C3	C2	H9	119.332
C3	C4	C5	119.289	C3	C4	H11	120.333
C4	C3	H10	120.036	C4	C5	C6	120.402
C4	C5	H12	120.185	C5	C4	H11	120.378
C5	C6	H13	121.652	C6	C1	O7	115.097
C6	C5	H12	119.413	O7	C8	H14	105.479
O7	C8	H15	111.417	O7	C8	H16	111.417
H14	C8	H15	109.511	H14	C8	H16	109.511
H15	C8	H16	109.419

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/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	0.432
2	C	-0.286
3	C	-0.184
4	C	-0.224
5	C	-0.185
6	C	-0.251
7	O	-0.661
8	C	-0.187
9	H	0.207
10	H	0.202
11	H	0.198
12	H	0.204
13	H	0.216
14	H	0.192
15	H	0.163
16	H	0.163

<r²>	273.873
(<r²>)^1/2	16.549

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)