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	hartrees
Energy at 0K	-345.922071
Energy at 298.15K	-345.930743
HF Energy	-344.647308
Nuclear repulsion energy	345.637475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3076	5.19
2	A'	3235	3064	11.34
3	A'	3228	3057	16.47
4	A'	3213	3043	10.18
5	A'	3210	3040	20.42
6	A'	3205	3035	2.92
7	A'	3061	2899	44.91
8	A'	1667	1579	70.01
9	A'	1644	1557	15.94
10	A'	1554	1472	0.13
11	A'	1545	1463	120.04
12	A'	1512	1432	30.32
13	A'	1496	1417	0.31
14	A'	1462	1385	11.51
15	A'	1351	1279	1.63
16	A'	1310	1240	218.30
17	A'	1231	1166	7.39
18	A'	1212	1148	8.68
19	A'	1191	1128	1.80
20	A'	1113	1055	15.36
21	A'	1095	1037	40.47
22	A'	1052	996	2.08
23	A'	1013	959	0.85
24	A'	803	761	16.34
25	A'	623	590	0.40
26	A'	561	532	5.40
27	A'	449	425	0.91
28	A'	269	255	2.64
29	A"	3141	2975	37.86
30	A"	1535	1454	8.51
31	A"	1200	1137	0.65
32	A"	866	820	0.04
33	A"	857	812	1.78
34	A"	826	783	4.19
35	A"	800	758	0.05
36	A"	732	693	104.79
37	A"	537	509	8.86
38	A"	424	402	2.99
39	A"	400	379	0.04
40	A"	289	273	0.14
41	A"	210	199	0.22
42	A"	83	78	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.536	0.000
C2	0.936	-0.506	0.000
C3	0.488	-1.833	0.000
C4	-0.873	-2.132	0.000
C5	-1.802	-1.084	0.000
C6	-1.371	0.238	0.000
O7	0.307	1.864	0.000
C8	1.684	2.199	0.000
H9	2.002	-0.310	0.000
H10	1.221	-2.636	0.000
H11	-1.209	-3.164	0.000
H12	-2.868	-1.298	0.000
H13	-2.074	1.066	0.000
H14	1.721	3.286	0.000
H15	2.188	1.817	0.894
H16	2.188	1.817	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4007	2.4196	2.8071	2.4236	1.4029	1.3626	2.3662	2.1731	3.3993	3.8930	3.4042	2.1406	3.2442	2.6879	2.6879
C2	1.4007		1.4008	2.4318	2.7982	2.4238	2.4517	2.8064	1.0839	2.1490	3.4155	3.8850	3.3957	3.8727	2.7862	2.7862
C3	2.4196	1.4008		1.3935	2.4099	2.7838	3.7017	4.2058	2.1477	1.0869	2.1568	3.3984	3.8697	5.2660	4.1247	4.1247
C4	2.8071	2.4318	1.3935		1.4002	2.4218	4.1661	5.0288	3.4034	2.1542	1.0860	2.1618	3.4161	6.0069	5.0752	5.0752
C5	2.4236	2.7982	2.4099	1.4002		1.3912	3.6250	4.7885	3.8819	3.3985	2.1630	1.0868	2.1677	5.6139	5.0134	5.0134
C6	1.4029	2.4238	2.7838	2.4218	1.3912		2.3363	3.6296	3.4168	3.8707	3.4066	2.1451	1.0861	4.3418	3.9942	3.9942
O7	1.3626	2.4517	3.7017	4.1661	3.6250	2.3363		1.4165	2.7557	4.5917	5.2517	4.4810	2.5113	2.0056	2.0823	2.0823
C8	2.3662	2.8064	4.2058	5.0288	4.7885	3.6296	1.4165		2.5285	4.8569	6.0935	5.7397	3.9246	1.0879	1.0946	1.0946
H9	2.1731	1.0839	2.1477	3.4034	3.8819	3.4168	2.7557	2.5285		2.4538	4.2962	4.9686	4.3016	3.6066	2.3144	2.3144
H10	3.3993	2.1490	1.0869	2.1542	3.3985	3.8707	4.5917	4.8569	2.4538		2.4871	4.3023	4.9565	5.9432	4.6436	4.6436
H11	3.8930	3.4155	2.1568	1.0860	2.1630	3.4066	5.2517	6.0935	4.2962	2.4871		2.4966	4.3182	7.0848	6.0950	6.0950
H12	3.4042	3.8850	3.3984	2.1618	1.0868	2.1451	4.4810	5.7397	4.9686	4.3023	2.4966		2.4942	6.4866	6.0049	6.0049
H13	2.1406	3.3957	3.8697	3.4161	2.1677	1.0861	2.5113	3.9246	4.3016	4.9565	4.3182	2.4942		4.3969	4.4184	4.4184
H14	3.2442	3.8727	5.2660	6.0069	5.6139	4.3418	2.0056	1.0879	3.6066	5.9432	7.0848	6.4866	4.3969		1.7815	1.7815
H15	2.6879	2.7862	4.1247	5.0752	5.0134	3.9942	2.0823	1.0946	2.3144	4.6436	6.0950	6.0049	4.4184	1.7815		1.7874
H16	2.6879	2.7862	4.1247	5.0752	5.0134	3.9942	2.0823	1.0946	2.3144	4.6436	6.0950	6.0049	4.4184	1.7815	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.459	C1	C2	H9	121.473
C1	C6	C5	120.314	C1	C6	H13	118.080
C1	O7	C8	116.720	C2	C1	C6	119.658
C2	C1	O7	125.047	C2	C3	C4	120.980
C2	C3	H10	118.964	C3	C2	H9	119.067
C3	C4	C5	119.226	C3	C4	H11	120.380
C4	C3	H10	120.056	C4	C5	C6	120.363
C4	C5	H12	120.223	C5	C4	H11	120.394
C5	C6	H13	121.606	C6	C1	O7	115.295
C6	C5	H12	119.413	O7	C8	H14	105.673
O7	C8	H15	111.391	O7	C8	H16	111.391
H14	C8	H15	109.419	H14	C8	H16	109.419
H15	C8	H16	109.462

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/6-311G*

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	0.346
2	C	-0.319
3	C	-0.200
4	C	-0.244
5	C	-0.196
6	C	-0.268
7	O	-0.468
8	C	-0.413
9	H	0.235
10	H	0.217
11	H	0.214
12	H	0.219
13	H	0.230
14	H	0.229
15	H	0.209
16	H	0.209

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)