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	hartrees
Energy at 0K	-343.296738
Energy at 298.15K	-343.305931
Nuclear repulsion energy	344.313567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3118	1.05
2	A'	3308	3114	9.16
3	A'	3294	3100	20.07
4	A'	3275	3083	10.40
5	A'	3266	3074	0.76
6	A'	3245	3054	23.86
7	A'	3127	2943	29.04
8	A'	1707	1607	66.17
9	A'	1684	1585	16.39
10	A'	1641	1545	14.15
11	A'	1611	1517	71.48
12	A'	1571	1479	25.31
13	A'	1564	1472	2.99
14	A'	1445	1360	0.48
15	A'	1346	1267	188.90
16	A'	1306	1230	45.54
17	A'	1281	1206	13.01
18	A'	1253	1179	0.69
19	A'	1225	1154	9.16
20	A'	1155	1087	6.81
21	A'	1100	1035	41.05
22	A'	1091	1027	1.85
23	A'	1056	994	9.74
24	A'	823	774	15.18
25	A'	678	638	0.33
26	A'	583	549	9.03
27	A'	459	432	0.74
28	A'	254	239	4.23
29	A"	3181	2994	41.59
30	A"	1625	1529	6.14
31	A"	1226	1154	0.43
32	A"	1031	971	0.04
33	A"	1027	967	0.07
34	A"	960	904	16.14
35	A"	899	846	0.05
36	A"	817	769	100.56
37	A"	742	699	20.21
38	A"	550	518	5.53
39	A"	453	427	0.02
40	A"	284	267	1.82
41	A"	220	207	0.55
42	A"	83	78	8.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.519	0.000
C2	0.912	-0.532	0.000
C3	0.449	-1.851	0.000
C4	-0.912	-2.126	0.000
C5	-1.823	-1.065	0.000
C6	-1.372	0.246	0.000
O7	0.344	1.862	0.000
C8	1.751	2.218	0.000
H9	1.974	-0.347	0.000
H10	1.165	-2.660	0.000
H11	-1.264	-3.147	0.000
H12	-2.885	-1.263	0.000
H13	-2.055	1.080	0.000
H14	1.769	3.303	0.000
H15	2.258	1.842	0.889
H16	2.258	1.842	-0.889

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3915	2.4122	2.7977	2.4145	1.3992	1.3863	2.4398	2.1552	3.3860	3.8772	3.3908	2.1304	3.2986	2.7645	2.7645
C2	1.3915		1.3976	2.4219	2.7859	2.4129	2.4606	2.8756	1.0778	2.1432	3.4012	3.8661	3.3768	3.9300	2.8710	2.8710
C3	2.4122	1.3976		1.3886	2.4044	2.7776	3.7145	4.2724	2.1414	1.0804	2.1478	3.3853	3.8555	5.3205	4.2077	4.2077
C4	2.7977	2.4219	1.3886		1.3989	2.4162	4.1810	5.0953	3.3897	2.1445	1.0795	2.1532	3.4042	6.0550	5.1565	5.1565
C5	2.4145	2.7859	2.4044	1.3989		1.3856	3.6412	4.8525	3.8636	3.3874	2.1558	1.0802	2.1574	5.6548	5.0889	5.0889
C6	1.3992	2.4129	2.7776	2.4162	1.3856		2.3572	3.6937	3.3979	3.8580	3.3941	2.1365	1.0783	4.3834	4.0646	4.0646
O7	1.3863	2.4606	3.7145	4.1810	3.6412	2.3572		1.4513	2.7451	4.5963	5.2602	4.4933	2.5230	2.0268	2.1111	2.1111
C8	2.4398	2.8756	4.2724	5.0953	4.8525	3.6937	1.4513		2.5749	4.9137	6.1538	5.7972	3.9723	1.0851	1.0908	1.0908
H9	2.1552	1.0778	2.1414	3.3897	3.8636	3.3979	2.7451	2.5749		2.4506	4.2799	4.9438	4.2740	3.6559	2.3801	2.3801
H10	3.3860	2.1432	1.0804	2.1445	3.3874	3.8580	4.5963	4.9137	2.4506		2.4770	4.2839	4.9358	5.9941	4.7181	4.7181
H11	3.8772	3.4012	2.1478	1.0795	2.1558	3.3941	5.2602	6.1538	4.2799	2.4770		2.4847	4.3003	7.1272	6.1713	6.1713
H12	3.3908	3.8661	3.3853	2.1532	1.0802	2.1365	4.4933	5.7972	4.9438	4.2839	2.4847		2.4861	6.5198	6.0734	6.0734
H13	2.1304	3.3768	3.8555	3.4042	2.1574	1.0783	2.5230	3.9723	4.2740	4.9358	4.3003	2.4861		4.4231	4.4697	4.4697
H14	3.2986	3.9300	5.3205	6.0550	5.6548	4.3834	2.0268	1.0851	3.6559	5.9941	7.1272	6.5198	4.4231		1.7790	1.7790
H15	2.7645	2.8710	4.2077	5.1565	5.0889	4.0646	2.1111	1.0908	2.3801	4.7181	6.1713	6.0734	4.4697	1.7790		1.7784
H16	2.7645	2.8710	4.2077	5.1565	5.0889	4.0646	2.1111	1.0908	2.3801	4.7181	6.1713	6.0734	4.4697	1.7790	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.738	C1	C2	H9	121.044
C1	C6	C5	120.233	C1	C6	H13	118.037
C1	O7	C8	118.573	C2	C1	C6	119.683
C2	C1	O7	124.703	C2	C3	C4	120.747
C2	C3	H10	119.188	C3	C2	H9	119.218
C3	C4	C5	119.213	C3	C4	H11	120.454
C4	C3	H10	120.065	C4	C5	C6	120.387
C4	C5	H12	120.030	C5	C4	H11	120.333
C5	C6	H13	121.730	C6	C1	O7	115.615
C6	C5	H12	119.583	O7	C8	H14	105.171
O7	C8	H15	111.506	O7	C8	H16	111.506
H14	C8	H15	109.687	H14	C8	H16	109.687
H15	C8	H16	109.208

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: CISD/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	0.398
2	C	-0.288
3	C	-0.223
4	C	-0.259
5	C	-0.225
6	C	-0.262
7	O	-0.715
8	C	-0.278
9	H	0.243
10	H	0.241
11	H	0.237
12	H	0.243
13	H	0.260
14	H	0.231
15	H	0.198
16	H	0.198

<r²>	277.415
(<r²>)^1/2	16.656

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: CISD/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)