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	hartrees
Energy at 0K	-345.709499
Energy at 298.15K	-345.718209
HF Energy	-344.594846
Nuclear repulsion energy	345.610311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3088	5.41
2	A'	3286	3077	9.40
3	A'	3279	3071	16.93
4	A'	3263	3055	11.00
5	A'	3255	3049	1.82
6	A'	3254	3048	22.62
7	A'	3104	2907	44.35
8	A'	1686	1579	57.55
9	A'	1667	1561	14.93
10	A'	1572	1473	0.84
11	A'	1562	1463	103.35
12	A'	1520	1423	13.43
13	A'	1512	1416	9.72
14	A'	1473	1379	9.96
15	A'	1365	1279	1.60
16	A'	1314	1231	229.49
17	A'	1231	1153	5.92
18	A'	1222	1145	9.16
19	A'	1204	1127	1.74
20	A'	1125	1053	8.21
21	A'	1096	1027	42.81
22	A'	1062	994	2.25
23	A'	1021	957	0.74
24	A'	806	755	15.25
25	A'	627	587	0.33
26	A'	561	525	5.41
27	A'	447	419	0.69
28	A'	266	249	2.51
29	A"	3189	2986	38.66
30	A"	1551	1453	4.43
31	A"	1201	1124	1.15
32	A"	905	848	0.25
33	A"	899	842	0.29
34	A"	844	790	0.99
35	A"	812	760	0.30
36	A"	734	688	81.06
37	A"	517	484	0.73
38	A"	449	420	3.56
39	A"	400	375	0.02
40	A"	285	267	0.18
41	A"	211	198	0.56
42	A"	86	80	5.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	0.931	-0.513	0.000
C3	0.475	-1.836	0.000
C4	-0.887	-2.124	0.000
C5	-1.809	-1.072	0.000
C6	-1.372	0.247	0.000
O7	0.320	1.865	0.000
C8	1.704	2.187	0.000
H9	1.994	-0.317	0.000
H10	1.200	-2.640	0.000
H11	-1.228	-3.151	0.000
H12	-2.872	-1.281	0.000
H13	-2.067	1.076	0.000
H14	1.752	3.272	0.000
H15	2.204	1.800	0.890
H16	2.204	1.800	-0.890

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3986	2.4134	2.7986	2.4173	1.4012	1.3722	2.3770	2.1662	3.3904	3.8805	3.3953	2.1383	3.2532	2.6947	2.6947
C2	1.3986		1.3991	2.4293	2.7974	2.4259	2.4553	2.8086	1.0801	2.1444	3.4088	3.8800	3.3939	3.8725	2.7858	2.7858
C3	2.4134	1.3991		1.3925	2.4090	2.7844	3.7039	4.2064	2.1473	1.0829	2.1518	3.3930	3.8660	5.2644	4.1227	4.1227
C4	2.7986	2.4293	1.3925		1.3988	2.4203	4.1673	5.0299	3.4002	2.1498	1.0819	2.1566	3.4110	6.0062	5.0736	5.0736
C5	2.4173	2.7974	2.4090	1.3988		1.3902	3.6277	4.7929	3.8773	3.3934	2.1582	1.0827	2.1641	5.6173	5.0149	5.0149
C6	1.4012	2.4259	2.7844	2.4203	1.3902		2.3407	3.6372	3.4128	3.8672	3.4010	2.1410	1.0819	4.3482	3.9991	3.9991
O7	1.3722	2.4553	3.7039	4.1673	3.6277	2.3407		1.4219	2.7501	4.5906	5.2489	4.4812	2.5139	2.0076	2.0852	2.0852
C8	2.3770	2.8086	4.2064	5.0299	4.7929	3.6372	1.4219		2.5208	4.8539	6.0902	5.7419	3.9321	1.0855	1.0918	1.0918
H9	2.1662	1.0801	2.1473	3.4002	3.8773	3.4128	2.7501	2.5208		2.4553	4.2903	4.9600	4.2934	3.5967	2.3059	2.3059
H10	3.3904	2.1444	1.0829	2.1498	3.3934	3.8672	4.5906	4.8539	2.4553		2.4807	4.2928	4.9487	5.9378	4.6386	4.6386
H11	3.8805	3.4088	2.1518	1.0819	2.1582	3.4010	5.2489	6.0902	4.2903	2.4807		2.4899	4.3096	7.0799	6.0891	6.0891
H12	3.3953	3.8800	3.3930	2.1566	1.0827	2.1410	4.4812	5.7419	4.9600	4.2928	2.4899		2.4906	6.4888	6.0039	6.0039
H13	2.1383	3.3939	3.8660	3.4110	2.1641	1.0819	2.5139	3.9321	4.2934	4.9487	4.3096	2.4906		4.4054	4.4228	4.4228
H14	3.2532	3.8725	5.2644	6.0062	5.6173	4.3482	2.0076	1.0855	3.5967	5.9378	7.0799	6.4888	4.4054		1.7785	1.7785
H15	2.6947	2.7858	4.1227	5.0736	5.0149	3.9991	2.0852	1.0918	2.3059	4.6386	6.0891	6.0039	4.4228	1.7785		1.7804
H16	2.6947	2.7858	4.1227	5.0736	5.0149	3.9991	2.0852	1.0918	2.3059	4.6386	6.0891	6.0039	4.4228	1.7785	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.226	C1	C2	H9	121.303
C1	C6	C5	119.988	C1	C6	H13	118.323
C1	O7	C8	116.563	C2	C1	C6	120.096
C2	C1	O7	124.779	C2	C3	C4	120.966
C2	C3	H10	118.990	C3	C2	H9	119.471
C3	C4	C5	119.317	C3	C4	H11	120.312
C4	C3	H10	120.044	C4	C5	C6	120.408
C4	C5	H12	120.166	C5	C4	H11	120.372
C5	C6	H13	121.688	C6	C1	O7	115.126
C6	C5	H12	119.426	O7	C8	H14	105.604
O7	C8	H15	111.423	O7	C8	H16	111.423
H14	C8	H15	109.540	H14	C8	H16	109.540
H15	C8	H16	109.239

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/6-31G**

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	0.409
2	C	-0.219
3	C	-0.134
4	C	-0.173
5	C	-0.133
6	C	-0.187
7	O	-0.671
8	C	-0.031
9	H	0.153
10	H	0.151
11	H	0.146
12	H	0.152
13	H	0.165
14	H	0.140
15	H	0.116
16	H	0.116

<r²>	273.793
(<r²>)^1/2	16.547

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)