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	hartrees
Energy at 0K	-346.362835
Energy at 298.15K	-346.371811
HF Energy	-346.362835
Nuclear repulsion energy	346.550167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3088	5.07
2	A'	3243	3082	10.98
3	A'	3236	3075	22.03
4	A'	3219	3059	11.99
5	A'	3212	3052	2.04
6	A'	3185	3027	22.68
7	A'	3043	2892	50.00
8	A'	1695	1611	80.07
9	A'	1672	1589	17.86
10	A'	1564	1486	97.07
11	A'	1536	1460	38.56
12	A'	1514	1438	5.69
13	A'	1498	1424	11.26
14	A'	1402	1332	28.96
15	A'	1354	1286	6.78
16	A'	1327	1261	205.98
17	A'	1224	1163	4.18
18	A'	1210	1150	10.04
19	A'	1190	1131	1.59
20	A'	1122	1067	24.11
21	A'	1115	1059	29.80
22	A'	1065	1012	1.71
23	A'	1017	966	0.22
24	A'	814	774	14.67
25	A'	628	596	0.38
26	A'	564	536	5.42
27	A'	452	429	0.89
28	A'	264	251	2.53
29	A"	3109	2955	40.25
30	A"	1522	1446	6.83
31	A"	1190	1131	0.47
32	A"	990	941	0.28
33	A"	965	917	0.05
34	A"	898	854	8.88
35	A"	835	793	0.02
36	A"	772	734	64.76
37	A"	707	672	15.14
38	A"	524	498	5.91
39	A"	425	404	0.01
40	A"	289	274	0.45
41	A"	219	208	0.47
42	A"	97	92	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	0.928	-0.510	0.000
C3	0.476	-1.830	0.000
C4	-0.881	-2.122	0.000
C5	-1.802	-1.072	0.000
C6	-1.369	0.245	0.000
O7	0.323	1.851	0.000
C8	1.689	2.190	0.000
H9	1.994	-0.310	0.000
H10	1.206	-2.636	0.000
H11	-1.223	-3.153	0.000
H12	-2.868	-1.283	0.000
H13	-2.071	1.073	0.000
H14	1.730	3.281	0.000
H15	2.201	1.810	0.894
H16	2.201	1.810	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3961	2.4105	2.7969	2.4129	1.3994	1.3575	2.3666	2.1646	3.3904	3.8829	3.3943	2.1404	3.2475	2.6974	2.6974
C2	1.3961		1.3950	2.4228	2.7868	2.4182	2.4376	2.8060	1.0846	2.1437	3.4071	3.8737	3.3914	3.8754	2.7940	2.7940
C3	2.4105	1.3950		1.3887	2.4008	2.7771	3.6846	4.1996	2.1480	1.0870	2.1533	3.3889	3.8626	5.2629	4.1265	4.1265
C4	2.7969	2.4228	1.3887		1.3957	2.4161	4.1515	5.0202	3.3985	2.1499	1.0860	2.1564	3.4093	6.0008	5.0756	5.0756
C5	2.4129	2.7868	2.4008	1.3957		1.3860	3.6142	4.7781	3.8713	3.3898	2.1592	1.0869	2.1625	5.6057	5.0130	5.0130
C6	1.3994	2.4182	2.7771	2.4161	1.3860		2.3338	3.6249	3.4087	3.8640	3.4003	2.1397	1.0858	4.3388	3.9998	3.9998
O7	1.3575	2.4376	3.6846	4.1515	3.6142	2.3338		1.4070	2.7314	4.5731	5.2372	4.4729	2.5176	2.0057	2.0800	2.0800
C8	2.3666	2.8060	4.1996	5.0202	4.7781	3.6249	1.4070		2.5190	4.8506	6.0851	5.7297	3.9223	1.0915	1.0984	1.0984
H9	2.1646	1.0846	2.1480	3.3985	3.8713	3.4087	2.7314	2.5190		2.4558	4.2929	4.9582	4.2938	3.6009	2.3106	2.3106
H10	3.3904	2.1437	1.0870	2.1499	3.3898	3.8640	4.5731	4.8506	2.4558		2.4835	4.2928	4.9495	5.9403	4.6433	4.6433
H11	3.8829	3.4071	2.1533	1.0860	2.1592	3.4003	5.2372	6.0851	4.2929	2.4835		2.4903	4.3101	7.0790	6.0955	6.0955
H12	3.3943	3.8737	3.3889	2.1564	1.0869	2.1397	4.4729	5.7297	4.9582	4.2928	2.4903		2.4873	6.4783	6.0051	6.0051
H13	2.1404	3.3914	3.8626	3.4093	2.1625	1.0858	2.5176	3.9223	4.2938	4.9495	4.3101	2.4873		4.3954	4.4263	4.4263
H14	3.2475	3.8754	5.2629	6.0008	5.6057	4.3388	2.0057	1.0915	3.6009	5.9403	7.0790	6.4783	4.3954		1.7847	1.7847
H15	2.6974	2.7940	4.1265	5.0756	5.0130	3.9998	2.0800	1.0984	2.3106	4.6433	6.0955	6.0051	4.4263	1.7847		1.7887
H16	2.6974	2.7940	4.1265	5.0756	5.0130	3.9998	2.0800	1.0984	2.3106	4.6433	6.0955	6.0051	4.4263	1.7847	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.459	C1	C2	H9	121.008
C1	C6	C5	120.052	C1	C6	H13	118.367
C1	O7	C8	117.740	C2	C1	C6	119.774
C2	C1	O7	124.563	C2	C3	C4	121.000
C2	C3	H10	118.953	C3	C2	H9	119.533
C3	C4	C5	119.133	C3	C4	H11	120.455
C4	C3	H10	120.048	C4	C5	C6	120.582
C4	C5	H12	120.082	C5	C4	H11	120.412
C5	C6	H13	121.581	C6	C1	O7	115.663
C6	C5	H12	119.336	O7	C8	H14	106.099
O7	C8	H15	111.647	O7	C8	H16	111.647
H14	C8	H15	109.172	H14	C8	H16	109.172
H15	C8	H16	109.024

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBE1PBE/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	0.370
2	C	-0.234
3	C	-0.176
4	C	-0.175
5	C	-0.174
6	C	-0.209
7	O	-0.509
8	C	-0.290
9	H	0.170
10	H	0.168
11	H	0.165
12	H	0.169
13	H	0.178
14	H	0.197
15	H	0.175
16	H	0.175

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)