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	hartrees
Energy at 0K	-343.398688
Energy at 298.15K	-343.407563
HF Energy	-342.665973
Nuclear repulsion energy	341.397040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3086	2.73
2	A'	3227	3080	9.23
3	A'	3216	3069	17.39
4	A'	3199	3053	8.66
5	A'	3192	3047	18.95
6	A'	3190	3045	3.47
7	A'	3065	2926	28.87
8	A'	1618	1544	10.42
9	A'	1606	1533	55.52
10	A'	1591	1518	18.83
11	A'	1546	1476	25.20
12	A'	1524	1455	49.28
13	A'	1500	1432	2.82
14	A'	1394	1331	0.29
15	A'	1330	1270	31.11
16	A'	1261	1204	133.60
17	A'	1248	1191	31.47
18	A'	1231	1175	40.26
19	A'	1207	1152	0.16
20	A'	1109	1059	6.22
21	A'	1051	1004	6.69
22	A'	1041	994	22.88
23	A'	1002	956	18.89
24	A'	784	749	12.83
25	A'	652	622	0.31
26	A'	560	534	8.26
27	A'	442	422	0.79
28	A'	249	238	3.67
29	A"	3127	2985	38.83
30	A"	1593	1520	5.53
31	A"	1187	1133	0.08
32	A"	928	886	0.01
33	A"	921	879	0.31
34	A"	867	828	7.09
35	A"	829	791	0.07
36	A"	749	715	107.80
37	A"	675	644	4.66
38	A"	515	492	5.86
39	A"	428	409	0.02
40	A"	277	264	0.97
41	A"	212	202	0.71
42	A"	84	80	7.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.921	-0.534	0.000
C3	0.454	-1.864	0.000
C4	-0.921	-2.140	0.000
C5	-1.840	-1.070	0.000
C6	-1.384	0.252	0.000
O7	0.339	1.889	0.000
C8	1.775	2.213	0.000
H9	1.990	-0.350	0.000
H10	1.173	-2.679	0.000
H11	-1.275	-3.167	0.000
H12	-2.909	-1.269	0.000
H13	-2.071	1.093	0.000
H14	1.811	3.303	0.000
H15	2.276	1.824	0.894
H16	2.276	1.824	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4054	2.4345	2.8224	2.4373	1.4115	1.4029	2.4480	2.1744	3.4146	3.9086	3.4190	2.1467	3.3140	2.7675	2.7675
C2	1.4054		1.4096	2.4436	2.8126	2.4353	2.4923	2.8774	1.0847	2.1597	3.4283	3.8993	3.4054	3.9392	2.8627	2.8627
C3	2.4345	1.4096		1.4021	2.4275	2.8029	3.7551	4.2864	2.1570	1.0871	2.1646	3.4146	3.8880	5.3426	4.2096	4.2096
C4	2.8224	2.4436	1.4021		1.4107	2.4366	4.2217	5.1209	3.4172	2.1624	1.0862	2.1702	3.4313	6.0905	5.1704	5.1704
C5	2.4373	2.8126	2.4275	1.4107		1.3987	3.6750	4.8840	3.8971	3.4161	2.1719	1.0868	2.1751	5.6973	5.1107	5.1107
C6	1.4115	2.4353	2.8029	2.4366	1.3987		2.3766	3.7187	3.4271	3.8899	3.4209	2.1536	1.0855	4.4181	4.0826	4.0826
O7	1.4029	2.4923	3.7551	4.2217	3.6750	2.3766		1.4727	2.7818	4.6438	5.3075	4.5299	2.5378	2.0415	2.1348	2.1348
C8	2.4480	2.8774	4.2864	5.1209	4.8840	3.7187	1.4727		2.5721	4.9294	6.1849	5.8367	4.0061	1.0903	1.0962	1.0962
H9	2.1744	1.0847	2.1570	3.4172	3.8971	3.4271	2.7818	2.5721		2.4683	4.3122	4.9839	4.3092	3.6572	2.3673	2.3673
H10	3.4146	2.1597	1.0871	2.1624	3.4161	3.8899	4.6438	4.9294	2.4683		2.4962	4.3185	4.9750	6.0161	4.7212	4.7212
H11	3.9086	3.4283	2.1646	1.0862	2.1719	3.4209	5.3075	6.1849	4.3122	2.4962		2.5044	4.3336	7.1685	6.1901	6.1901
H12	3.4190	3.8993	3.4146	2.1702	1.0868	2.1536	4.5299	5.8367	4.9839	4.3185	2.5044		2.5060	6.5714	6.1031	6.1031
H13	2.1467	3.4054	3.8880	3.4313	2.1751	1.0855	2.5378	4.0061	4.3092	4.9750	4.3336	2.5060		4.4673	4.4979	4.4979
H14	3.3140	3.9392	5.3426	6.0905	5.6973	4.4181	2.0415	1.0903	3.6572	6.0161	7.1685	6.5714	4.4673		1.7899	1.7899
H15	2.7675	2.8627	4.2096	5.1704	5.1107	4.0826	2.1348	1.0962	2.3673	4.7212	6.1901	6.1031	4.4979	1.7899		1.7872
H16	2.7675	2.8627	4.2096	5.1704	5.1107	4.0826	2.1348	1.0962	2.3673	4.7212	6.1901	6.1031	4.4979	1.7899	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.726	C1	C2	H9	121.136
C1	C6	C5	120.297	C1	C6	H13	117.984
C1	O7	C8	116.682	C2	C1	C6	119.662
C2	C1	O7	125.112	C2	C3	C4	120.703
C2	C3	H10	119.208	C3	C2	H9	119.137
C3	C4	C5	119.315	C3	C4	H11	120.368
C4	C3	H10	120.089	C4	C5	C6	120.298
C4	C5	H12	120.120	C5	C4	H11	120.318
C5	C6	H13	121.720	C6	C1	O7	115.226
C6	C5	H12	119.582	O7	C8	H14	104.610
O7	C8	H15	111.569	O7	C8	H16	111.569
H14	C8	H15	109.896	H14	C8	H16	109.896
H15	C8	H16	109.219

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/3-21G

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	0.383
2	C	-0.287
3	C	-0.223
4	C	-0.257
5	C	-0.225
6	C	-0.261
7	O	-0.693
8	C	-0.289
9	H	0.242
10	H	0.241
11	H	0.236
12	H	0.243
13	H	0.260
14	H	0.231
15	H	0.200
16	H	0.200

<r²>	281.027
(<r²>)^1/2	16.764

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)