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	hartrees
Energy at 0K	-345.905907
Energy at 298.15K	-345.914872
HF Energy	-344.616978
Nuclear repulsion energy	346.520965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3089	2.47
2	A'	3258	3077	7.75
3	A'	3250	3070	6.60
4	A'	3236	3056	6.21
5	A'	3228	3049	1.36
6	A'	3217	3039	15.17
7	A'	3075	2904	37.05
8	A'	1654	1562	63.23
9	A'	1635	1544	16.57
10	A'	1543	1458	1.53
11	A'	1536	1451	110.52
12	A'	1497	1414	29.40
13	A'	1487	1405	0.41
14	A'	1465	1383	9.41
15	A'	1337	1263	0.89
16	A'	1310	1238	210.21
17	A'	1226	1158	7.02
18	A'	1204	1137	9.28
19	A'	1183	1118	1.08
20	A'	1109	1047	11.78
21	A'	1097	1036	36.56
22	A'	1050	991	1.53
23	A'	1008	952	0.53
24	A'	801	756	14.41
25	A'	614	580	0.37
26	A'	556	525	4.60
27	A'	445	421	0.74
28	A'	268	253	2.32
29	A"	3156	2981	26.83
30	A"	1524	1440	6.31
31	A"	1197	1131	0.72
32	A"	958	905	0.08
33	A"	937	885	0.18
34	A"	890	841	4.58
35	A"	840	793	0.07
36	A"	768	725	61.76
37	A"	678	641	6.65
38	A"	518	489	4.59
39	A"	418	395	0.01
40	A"	301	284	0.16
41	A"	220	208	0.52
42	A"	90	85	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	0.929	-0.507	0.000
C3	0.477	-1.829	0.000
C4	-0.883	-2.120	0.000
C5	-1.805	-1.071	0.000
C6	-1.369	0.247	0.000
O7	0.317	1.860	0.000
C8	1.695	2.173	0.000
H9	1.992	-0.310	0.000
H10	1.205	-2.632	0.000
H11	-1.223	-3.148	0.000
H12	-2.868	-1.280	0.000
H13	-2.067	1.076	0.000
H14	1.756	3.260	0.000
H15	2.197	1.783	0.891
H16	2.197	1.783	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3970	2.4131	2.7992	2.4167	1.3990	1.3608	2.3566	2.1648	3.3902	3.8823	3.3951	2.1360	3.2406	2.6785	2.6785
C2	1.3970		1.3973	2.4258	2.7913	2.4184	2.4444	2.7875	1.0812	2.1433	3.4070	3.8754	3.3883	3.8565	2.7651	2.7651
C3	2.4131	1.3973		1.3906	2.4044	2.7782	3.6922	4.1835	2.1452	1.0842	2.1519	3.3904	3.8614	5.2471	4.0987	4.0987
C4	2.7992	2.4258	1.3906		1.3966	2.4166	4.1566	5.0078	3.3971	2.1499	1.0831	2.1563	3.4083	5.9922	5.0509	5.0509
C5	2.4167	2.7913	2.4044	1.3966		1.3884	3.6182	4.7724	3.8724	3.3908	2.1572	1.0841	2.1630	5.6068	4.9952	4.9952
C6	1.3990	2.4184	2.7782	2.4166	1.3884		2.3330	3.6192	3.4070	3.8624	3.3986	2.1402	1.0836	4.3408	3.9833	3.9833
O7	1.3608	2.4444	3.6922	4.1566	3.6182	2.3330		1.4134	2.7414	4.5790	5.2395	4.4727	2.5095	2.0078	2.0815	2.0815
C8	2.3566	2.7875	4.1835	5.0078	4.7724	3.6192	1.4134		2.5013	4.8304	6.0692	5.7230	3.9189	1.0883	1.0944	1.0944
H9	2.1648	1.0812	2.1452	3.3971	3.8724	3.4070	2.7414	2.5013		2.4516	4.2885	4.9565	4.2893	3.5780	2.2846	2.2846
H10	3.3902	2.1433	1.0842	2.1499	3.3908	3.8624	4.5790	4.8304	2.4516		2.4825	4.2925	4.9455	5.9178	4.6124	4.6124
H11	3.8823	3.4070	2.1519	1.0831	2.1572	3.3986	5.2395	6.0692	4.2885	2.4825		2.4899	4.3078	7.0668	6.0669	6.0669
H12	3.3951	3.8754	3.3904	2.1563	1.0841	2.1402	4.4727	5.7230	4.9565	4.2925	2.4899		2.4885	6.4805	5.9860	5.9860
H13	2.1360	3.3883	3.8614	3.4083	2.1630	1.0836	2.5095	3.9189	4.2893	4.9455	4.3078	2.4885		4.4028	4.4126	4.4126
H14	3.2406	3.8565	5.2471	5.9922	5.6068	4.3408	2.0078	1.0883	3.5780	5.9178	7.0668	6.4805	4.4028		1.7800	1.7800
H15	2.6785	2.7651	4.0987	5.0509	4.9952	3.9833	2.0815	1.0944	2.2846	4.6124	6.0669	5.9860	4.4126	1.7800		1.7825
H16	2.6785	2.7651	4.0987	5.0509	4.9952	3.9833	2.0815	1.0944	2.2846	4.6124	6.0669	5.9860	4.4126	1.7800	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.444	C1	C2	H9	121.217
C1	C6	C5	120.226	C1	C6	H13	118.170
C1	O7	C8	116.296	C2	C1	C6	119.756
C2	C1	O7	124.834	C2	C3	C4	120.948
C2	C3	H10	118.935	C3	C2	H9	119.339
C3	C4	C5	119.237	C3	C4	H11	120.385
C4	C3	H10	120.116	C4	C5	C6	120.389
C4	C5	H12	120.215	C5	C4	H11	120.378
C5	C6	H13	121.604	C6	C1	O7	115.410
C6	C5	H12	119.395	O7	C8	H14	106.024
O7	C8	H15	111.567	O7	C8	H16	111.567
H14	C8	H15	109.279	H14	C8	H16	109.279
H15	C8	H16	109.050

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/6-31G(2df,p)

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	0.461
2	C	-0.298
3	C	-0.135
4	C	-0.177
5	C	-0.135
6	C	-0.222
7	O	-0.478
8	C	-0.203
9	H	0.151
10	H	0.148
11	H	0.143
12	H	0.149
13	H	0.156
14	H	0.160
15	H	0.140
16	H	0.140

<r²>	272.164
(<r²>)^1/2	16.497

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)