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	hartrees
Energy at 0K	-343.412398
Energy at 298.15K	-343.421256
HF Energy	-342.666088
Nuclear repulsion energy	341.461980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3065	2.75
2	A'	3227	3059	9.13
3	A'	3216	3049	17.25
4	A'	3199	3033	8.61
5	A'	3193	3027	19.01
6	A'	3190	3024	3.34
7	A'	3066	2906	28.84
8	A'	1618	1534	11.44
9	A'	1607	1523	54.55
10	A'	1591	1508	18.97
11	A'	1546	1466	25.14
12	A'	1525	1445	49.58
13	A'	1501	1422	2.83
14	A'	1394	1322	0.28
15	A'	1331	1262	31.29
16	A'	1262	1196	136.01
17	A'	1248	1183	30.08
18	A'	1231	1167	38.98
19	A'	1208	1145	0.17
20	A'	1110	1052	6.24
21	A'	1051	997	6.96
22	A'	1042	987	22.70
23	A'	1002	950	18.49
24	A'	785	744	12.82
25	A'	652	618	0.30
26	A'	560	531	8.25
27	A'	442	419	0.78
28	A'	249	236	3.67
29	A"	3127	2965	38.73
30	A"	1593	1510	5.57
31	A"	1188	1126	0.08
32	A"	929	881	0.01
33	A"	922	874	0.32
34	A"	868	823	7.08
35	A"	830	786	0.07
36	A"	750	711	107.86
37	A"	675	640	4.61
38	A"	516	489	5.84
39	A"	429	406	0.02
40	A"	277	263	0.97
41	A"	212	201	0.72
42	A"	84	80	7.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.920	-0.534	0.000
C3	0.453	-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	2.212	0.000
H9	1.989	-0.350	0.000
H10	1.172	-2.679	0.000
H11	-1.275	-3.166	0.000
H12	-2.909	-1.268	0.000
H13	-2.071	1.093	0.000
H14	1.812	3.302	0.000
H15	2.276	1.823	0.893
H16	2.276	1.823	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4051	2.4340	2.8219	2.4368	1.4112	1.4026	2.4474	2.1741	3.4140	3.9080	3.4185	2.1464	3.3135	2.7670	2.7670
C2	1.4051		1.4094	2.4432	2.8121	2.4349	2.4916	2.8765	1.0846	2.1594	3.4278	3.8987	3.4049	3.9383	2.8619	2.8619
C3	2.4340	1.4094		1.4019	2.4271	2.8024	3.7543	4.2853	2.1567	1.0870	2.1643	3.4141	3.8875	5.3415	4.2085	4.2085
C4	2.8219	2.4432	1.4019		1.4105	2.4362	4.2209	5.1197	3.4167	2.1621	1.0861	2.1699	3.4308	6.0894	5.1692	5.1692
C5	2.4368	2.8121	2.4271	1.4105		1.3984	3.6744	4.8830	3.8965	3.4156	2.1716	1.0867	2.1748	5.6964	5.1097	5.1097
C6	1.4112	2.4349	2.8024	2.4362	1.3984		2.3763	3.7179	3.4265	3.8893	3.4204	2.1533	1.0854	4.4175	4.0818	4.0818
O7	1.4026	2.4916	3.7543	4.2209	3.6744	2.3763		1.4722	2.7810	4.6429	5.3066	4.5293	2.5375	2.0412	2.1343	2.1343
C8	2.4474	2.8765	4.2853	5.1197	4.8830	3.7179	1.4722		2.5712	4.9282	6.1836	5.8356	4.0054	1.0901	1.0960	1.0960
H9	2.1741	1.0846	2.1567	3.4167	3.8965	3.4265	2.7810	2.5712		2.4680	4.3116	4.9832	4.3085	3.6561	2.3664	2.3664
H10	3.4140	2.1594	1.0870	2.1621	3.4156	3.8893	4.6429	4.9282	2.4680		2.4959	4.3179	4.9743	6.0148	4.7200	4.7200
H11	3.9080	3.4278	2.1643	1.0861	2.1716	3.4204	5.3066	6.1836	4.3116	2.4959		2.5041	4.3330	7.1673	6.1888	6.1888
H12	3.4185	3.8987	3.4141	2.1699	1.0867	2.1533	4.5293	5.8356	4.9832	4.3179	2.5041		2.5057	6.5704	6.1020	6.1020
H13	2.1464	3.4049	3.8875	3.4308	2.1748	1.0854	2.5375	4.0054	4.3085	4.9743	4.3330	2.5057		4.4668	4.4972	4.4972
H14	3.3135	3.9383	5.3415	6.0894	5.6964	4.4175	2.0412	1.0901	3.6561	6.0148	7.1673	6.5704	4.4668		1.7896	1.7896
H15	2.7670	2.8619	4.2085	5.1692	5.1097	4.0818	2.1343	1.0960	2.3664	4.7200	6.1888	6.1020	4.4972	1.7896		1.7869
H16	2.7670	2.8619	4.2085	5.1692	5.1097	4.0818	2.1343	1.0960	2.3664	4.7200	6.1888	6.1020	4.4972	1.7896	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.726	C1	C2	H9	121.134
C1	C6	C5	120.295	C1	C6	H13	117.982
C1	O7	C8	116.686	C2	C1	C6	119.665
C2	C1	O7	125.099	C2	C3	C4	120.702
C2	C3	H10	119.209	C3	C2	H9	119.140
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	121.723	C6	C1	O7	115.236
C6	C5	H12	119.583	O7	C8	H14	104.629
O7	C8	H15	111.575	O7	C8	H16	111.575
H14	C8	H15	109.886	H14	C8	H16	109.886
H15	C8	H16	109.209

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/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	-0.262
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>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)