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	hartrees
Energy at 0K	-345.447936
Energy at 298.15K	-345.457099
HF Energy	-344.583032
Nuclear repulsion energy	347.843737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3105	6.62
2	A'	3350	3094	8.48
3	A'	3341	3086	23.74
4	A'	3323	3070	13.88
5	A'	3315	3062	1.39
6	A'	3298	3046	28.69
7	A'	3168	2926	41.70
8	A'	1779	1644	81.43
9	A'	1759	1625	20.78
10	A'	1641	1516	102.68
11	A'	1617	1494	35.23
12	A'	1589	1468	7.41
13	A'	1580	1459	13.73
14	A'	1434	1325	8.84
15	A'	1406	1299	212.43
16	A'	1346	1243	52.32
17	A'	1285	1187	5.03
18	A'	1272	1175	8.85
19	A'	1237	1142	3.46
20	A'	1174	1084	19.07
21	A'	1163	1074	39.56
22	A'	1110	1025	2.19
23	A'	1064	983	0.45
24	A'	846	781	17.37
25	A'	659	609	0.40
26	A'	588	543	6.28
27	A'	468	432	0.67
28	A'	274	253	2.94
29	A"	3239	2991	43.49
30	A"	1604	1482	5.34
31	A"	1254	1158	1.64
32	A"	1009	932	0.01
33	A"	1002	925	0.35
34	A"	929	858	6.21
35	A"	882	815	0.09
36	A"	800	739	96.84
37	A"	684	632	0.61
38	A"	541	499	4.95
39	A"	440	407	0.01
40	A"	296	274	0.71
41	A"	227	210	0.49
42	A"	83	77	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.524	0.000
C2	0.926	-0.509	0.000
C3	0.478	-1.825	0.000
C4	-0.871	-2.119	0.000
C5	-1.790	-1.076	0.000
C6	-1.363	0.235	0.000
O7	0.317	1.843	0.000
C8	1.675	2.205	0.000
H9	1.984	-0.311	0.000
H10	1.205	-2.624	0.000
H11	-1.208	-3.144	0.000
H12	-2.848	-1.288	0.000
H13	-2.061	1.056	0.000
H14	1.695	3.288	0.000
H15	2.185	1.836	0.888
H16	2.185	1.836	-0.888

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3866	2.3971	2.7827	2.4005	1.3928	1.3567	2.3729	2.1524	3.3700	3.8612	3.3756	2.1288	3.2422	2.6994	2.6994
C2	1.3866		1.3906	2.4128	2.7743	2.4061	2.4292	2.8149	1.0764	2.1333	3.3904	3.8536	3.3719	3.8734	2.8060	2.8060
C3	2.3971	1.3906		1.3806	2.3887	2.7627	3.6717	4.2039	2.1352	1.0795	2.1401	3.3695	3.8406	5.2556	4.1363	4.1363
C4	2.7827	2.4128	1.3806		1.3906	2.4051	4.1363	5.0177	3.3790	2.1359	1.0785	2.1451	3.3912	5.9847	5.0768	5.0768
C5	2.4005	2.7743	2.3887	1.3906		1.3787	3.5996	4.7714	3.8505	3.3710	2.1485	1.0794	2.1491	5.5842	5.0071	5.0071
C6	1.3928	2.4061	2.7627	2.4051	1.3787		2.3250	3.6201	3.3908	3.8422	3.3824	2.1276	1.0781	4.3204	3.9925	3.9925
O7	1.3567	2.4292	3.6717	4.1363	3.5996	2.3250		1.4054	2.7240	4.5540	5.2145	4.4519	2.5046	1.9966	2.0689	2.0689
C8	2.3729	2.8149	4.2039	5.0177	4.7714	3.6201	1.4054		2.5350	4.8512	6.0758	5.7146	3.9084	1.0831	1.0887	1.0887
H9	2.1524	1.0764	2.1352	3.3790	3.8505	3.3908	2.7240	2.5350		2.4400	4.2671	4.9299	4.2699	3.6106	2.3327	2.3327
H10	3.3700	2.1333	1.0795	2.1359	3.3710	3.8422	4.5540	4.8512	2.4400		2.4677	4.2674	4.9200	5.9315	4.6519	4.6519
H11	3.8612	3.3904	2.1401	1.0785	2.1485	3.3824	5.2145	6.0758	4.2671	2.4677		2.4772	4.2859	7.0560	6.0910	6.0910
H12	3.3756	3.8536	3.3695	2.1451	1.0794	2.1276	4.4519	5.7146	4.9299	4.2674	2.4772		2.4728	6.4479	5.9905	5.9905
H13	2.1288	3.3719	3.8406	3.3912	2.1491	1.0781	2.5046	3.9084	4.2699	4.9200	4.2859	2.4728		4.3687	4.4078	4.4078
H14	3.2422	3.8734	5.2556	5.9847	5.5842	4.3204	1.9966	1.0831	3.6106	5.9315	7.0560	6.4479	4.3687		1.7709	1.7709
H15	2.6994	2.8060	4.1363	5.0768	5.0071	3.9925	2.0689	1.0887	2.3327	4.6519	6.0910	5.9905	4.4078	1.7709		1.7763
H16	2.6994	2.8060	4.1363	5.0768	5.0071	3.9925	2.0689	1.0887	2.3327	4.6519	6.0910	5.9905	4.4078	1.7709	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.339	C1	C2	H9	121.320
C1	C6	C5	120.020	C1	C6	H13	118.422
C1	O7	C8	118.415	C2	C1	C6	119.921
C2	C1	O7	124.618	C2	C3	C4	121.075
C2	C3	H10	118.918	C3	C2	H9	119.341
C3	C4	C5	119.078	C3	C4	H11	120.490
C4	C3	H10	120.008	C4	C5	C6	120.567
C4	C5	H12	120.040	C5	C4	H11	120.431
C5	C6	H13	121.558	C6	C1	O7	115.460
C6	C5	H12	119.392	O7	C8	H14	105.977
O7	C8	H15	111.467	O7	C8	H16	111.467
H14	C8	H15	109.255	H14	C8	H16	109.255
H15	C8	H16	109.335

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: CID/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	0.435
2	C	-0.289
3	C	-0.183
4	C	-0.224
5	C	-0.184
6	C	-0.251
7	O	-0.655
8	C	-0.187
9	H	0.206
10	H	0.201
11	H	0.198
12	H	0.203
13	H	0.215
14	H	0.191
15	H	0.161
16	H	0.161

<r²>	271.369
(<r²>)^1/2	16.473

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)