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	hartrees
Energy at 0K	-345.779930
Energy at 298.15K	-345.788763
HF Energy	-344.619639
Nuclear repulsion energy	343.248720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3113	3.66
2	A'	3234	3101	10.97
3	A'	3226	3094	11.59
4	A'	3211	3079	7.68
5	A'	3203	3072	0.63
6	A'	3200	3068	19.05
7	A'	3044	2919	47.42
8	A'	1638	1571	60.38
9	A'	1623	1556	21.65
10	A'	1503	1441	30.32
11	A'	1499	1438	78.68
12	A'	1484	1423	7.92
13	A'	1454	1395	11.31
14	A'	1449	1389	3.62
15	A'	1312	1258	0.71
16	A'	1268	1216	222.75
17	A'	1196	1147	11.56
18	A'	1182	1133	10.71
19	A'	1161	1113	1.21
20	A'	1092	1048	9.12
21	A'	1063	1019	48.99
22	A'	1034	992	2.94
23	A'	995	954	0.76
24	A'	784	752	16.48
25	A'	607	582	0.41
26	A'	548	526	5.46
27	A'	440	422	0.76
28	A'	267	256	2.37
29	A"	3129	3001	30.50
30	A"	1492	1431	7.20
31	A"	1166	1118	1.19
32	A"	929	891	0.17
33	A"	913	875	0.09
34	A"	865	830	3.57
35	A"	816	782	0.37
36	A"	740	710	82.11
37	A"	619	593	7.92
38	A"	498	478	8.41
39	A"	409	392	0.00
40	A"	297	284	0.12
41	A"	210	201	0.25
42	A"	88	85	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	0.935	-0.515	0.000
C3	0.470	-1.847	0.000
C4	-0.904	-2.133	0.000
C5	-1.829	-1.068	0.000
C6	-1.383	0.261	0.000
O7	0.333	1.876	0.000
C8	1.732	2.177	0.000
H9	2.009	-0.323	0.000
H10	1.200	-2.663	0.000
H11	-1.253	-3.169	0.000
H12	-2.904	-1.274	0.000
H13	-2.086	1.099	0.000
H14	1.799	3.271	0.000
H15	2.224	1.775	0.902
H16	2.224	1.775	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4099	2.4336	2.8221	2.4360	1.4111	1.3767	2.3828	2.1865	3.4206	3.9154	3.4240	2.1595	3.2700	2.6983	2.6983
C2	1.4099		1.4107	2.4492	2.8186	2.4442	2.4658	2.8075	1.0912	2.1641	3.4394	3.9126	3.4247	3.8837	2.7781	2.7781
C3	2.4336	1.4107		1.4040	2.4277	2.8070	3.7260	4.2171	2.1656	1.0941	2.1720	3.4224	3.9003	5.2880	4.1237	4.1237
C4	2.8221	2.4492	1.4040		1.4100	2.4411	4.1957	5.0520	3.4294	2.1696	1.0933	2.1761	3.4406	6.0424	5.0857	5.0857
C5	2.4360	2.8186	2.4277	1.4100		1.4022	3.6532	4.8181	3.9095	3.4227	2.1780	1.0941	2.1821	5.6563	5.0319	5.0319
C6	1.4111	2.4442	2.8070	2.4411	1.4022		2.3568	3.6572	3.4418	3.9012	3.4323	2.1606	1.0935	4.3802	4.0141	4.0141
O7	1.3767	2.4658	3.7260	4.1957	3.6532	2.3568		1.4310	2.7649	4.6211	5.2887	4.5167	2.5412	2.0234	2.0972	2.0972
C8	2.3828	2.8075	4.2171	5.0520	4.8181	3.6572	1.4310		2.5151	4.8689	6.1228	5.7792	3.9677	1.0965	1.1033	1.1033
H9	2.1865	1.0912	2.1656	3.4294	3.9095	3.4418	2.7649	2.5151		2.4758	4.3289	5.0036	4.3346	3.6004	2.2935	2.2935
H10	3.4206	2.1641	1.0941	2.1696	3.4227	3.9012	4.6211	4.8689	2.4758		2.5044	4.3320	4.9944	5.9644	4.6426	4.6426
H11	3.9154	3.4394	2.1720	1.0933	2.1780	3.4323	5.2887	6.1228	4.3289	2.5044		2.5129	4.3479	7.1267	6.1106	6.1106
H12	3.4240	3.9126	3.4224	2.1761	1.0941	2.1606	4.5167	5.7792	5.0036	4.3320	2.5129		2.5094	6.5400	6.0329	6.0329
H13	2.1595	3.4247	3.9003	3.4406	2.1821	1.0935	2.5412	3.9677	4.3346	4.9944	4.3479	2.5094		4.4512	4.4547	4.4547
H14	3.2700	3.8837	5.2880	6.0424	5.6563	4.3802	2.0234	1.0965	3.6004	5.9644	7.1267	6.5400	4.4512		1.7985	1.7985
H15	2.6983	2.7781	4.1237	5.0857	5.0319	4.0141	2.0972	1.1033	2.2935	4.6426	6.1106	6.0329	4.4547	1.7985		1.8044
H16	2.6983	2.7781	4.1237	5.0857	5.0319	4.0141	2.0972	1.1033	2.2935	4.6426	6.1106	6.0329	4.4547	1.7985	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.263	C1	C2	H9	121.388
C1	C6	C5	119.973	C1	C6	H13	118.584
C1	O7	C8	116.123	C2	C1	C6	120.097
C2	C1	O7	124.475	C2	C3	C4	120.952
C2	C3	H10	118.992	C3	C2	H9	119.349
C3	C4	C5	119.249	C3	C4	H11	120.350
C4	C3	H10	120.056	C4	C5	C6	120.467
C4	C5	H12	120.157	C5	C4	H11	120.400
C5	C6	H13	121.443	C6	C1	O7	115.428
C6	C5	H12	119.376	O7	C8	H14	105.600
O7	C8	H15	111.030	O7	C8	H16	111.030
H14	C8	H15	109.686	H14	C8	H16	109.686
H15	C8	H16	109.726

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/aug-cc-pVDZ

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	1.310
2	C	0.100
3	C	0.687
4	C	0.279
5	C	0.807
6	C	0.035
7	O	-1.109
8	C	0.754
9	H	-0.765
10	H	-0.435
11	H	-0.419
12	H	-0.417
13	H	-0.484
14	H	-0.294
15	H	-0.024
16	H	-0.024

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)