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	hartrees
Energy at 0K	-346.647222
Energy at 298.15K	-346.655948
Nuclear repulsion energy	343.248377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3116	8.23
2	A'	3122	3105	15.35
3	A'	3114	3097	26.36
4	A'	3097	3080	14.54
5	A'	3090	3073	2.57
6	A'	3053	3037	24.12
7	A'	2924	2908	55.16
8	A'	1581	1572	55.01
9	A'	1561	1553	18.37
10	A'	1483	1475	42.52
11	A'	1467	1459	43.93
12	A'	1441	1433	7.88
13	A'	1436	1428	10.71
14	A'	1326	1319	16.33
15	A'	1298	1291	5.06
16	A'	1231	1224	204.39
17	A'	1174	1167	9.53
18	A'	1166	1160	18.69
19	A'	1151	1145	3.72
20	A'	1073	1067	6.23
21	A'	1025	1019	38.30
22	A'	1007	1001	18.53
23	A'	979	973	1.23
24	A'	771	767	11.69
25	A'	609	605	0.38
26	A'	543	540	5.21
27	A'	434	432	0.90
28	A'	251	250	1.91
29	A"	2977	2961	42.04
30	A"	1450	1442	4.29
31	A"	1139	1133	0.76
32	A"	935	930	0.48
33	A"	903	898	0.10
34	A"	857	852	5.29
35	A"	806	801	0.00
36	A"	747	743	42.56
37	A"	684	680	10.08
38	A"	505	502	4.09
39	A"	409	407	0.01
40	A"	268	267	0.37
41	A"	205	204	0.24
42	A"	95	95	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	0.935	-0.521	0.000
C3	0.478	-1.850	0.000
C4	-0.891	-2.141	0.000
C5	-1.818	-1.083	0.000
C6	-1.381	0.244	0.000
O7	0.324	1.870	0.000
C8	1.711	2.221	0.000
H9	2.005	-0.320	0.000
H10	1.210	-2.660	0.000
H11	-1.236	-3.176	0.000
H12	-2.889	-1.293	0.000
H13	-2.084	1.077	0.000
H14	1.743	3.319	0.000
H15	2.229	1.841	0.899
H16	2.229	1.841	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4080	2.4297	2.8183	2.4319	1.4106	1.3762	2.4040	2.1785	3.4142	3.9093	3.4177	2.1543	3.2866	2.7366	2.7366
C2	1.4080		1.4056	2.4415	2.8093	2.4382	2.4674	2.8493	1.0888	2.1573	3.4300	3.9013	3.4156	3.9234	2.8389	2.8389
C3	2.4297	1.4056		1.3998	2.4201	2.7993	3.7231	4.2535	2.1616	1.0922	2.1672	3.4129	3.8899	5.3212	4.1828	4.1828
C4	2.8183	2.4415	1.3998		1.4062	2.4344	4.1913	5.0795	3.4213	2.1646	1.0910	2.1707	3.4323	6.0623	5.1383	5.1383
C5	2.4319	2.8093	2.4201	1.4062		1.3968	3.6479	4.8343	3.8980	3.4138	2.1724	1.0921	2.1767	5.6619	5.0729	5.0729
C6	1.4106	2.4382	2.7993	2.4344	1.3968		2.3559	3.6702	3.4321	3.8915	3.4229	2.1533	1.0908	4.3836	4.0485	4.0485
O7	1.3762	2.4674	3.7231	4.1913	3.6479	2.3559		1.4312	2.7609	4.6161	5.2819	4.5087	2.5352	2.0282	2.1072	2.1072
C8	2.4040	2.8493	4.2535	5.0795	4.8343	3.6702	1.4312		2.5577	4.9067	6.1495	5.7890	3.9641	1.0982	1.1051	1.1051
H9	2.1785	1.0888	2.1616	3.4213	3.8980	3.4321	2.7609	2.5577		2.4715	4.3200	4.9900	4.3212	3.6480	2.3509	2.3509
H10	3.4142	2.1573	1.0922	2.1646	3.4138	3.8915	4.6161	4.9067	2.4715		2.5000	4.3215	4.9820	6.0026	4.7015	4.7015
H11	3.9093	3.4300	2.1672	1.0910	2.1724	3.4229	5.2819	6.1495	4.3200	2.5000		2.5062	4.3372	7.1457	6.1633	6.1633
H12	3.4177	3.9013	3.4129	2.1707	1.0921	2.1533	4.5087	5.7890	4.9900	4.3215	2.5062		2.5030	6.5367	6.0686	6.0686
H13	2.1543	3.4156	3.8899	3.4323	2.1767	1.0908	2.5352	3.9641	4.3212	4.9820	4.3372	2.5030		4.4356	4.4719	4.4719
H14	3.2866	3.9234	5.3212	6.0623	5.6619	4.3836	2.0282	1.0982	3.6480	6.0026	7.1457	6.5367	4.4356		1.7969	1.7969
H15	2.7366	2.8389	4.1828	5.1383	5.0729	4.0485	2.1072	1.1051	2.3509	4.7015	6.1633	6.0686	4.4719	1.7969		1.7981
H16	2.7366	2.8389	4.1828	5.1383	5.0729	4.0485	2.1072	1.1051	2.3509	4.7015	6.1633	6.0686	4.4719	1.7969	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.437	C1	C2	H9	120.978
C1	C6	C5	120.050	C1	C6	H13	118.347
C1	O7	C8	117.793	C2	C1	C6	119.776
C2	C1	O7	124.803	C2	C3	C4	120.983
C2	C3	H10	118.928	C3	C2	H9	119.585
C3	C4	C5	119.187	C3	C4	H11	120.431
C4	C3	H10	120.089	C4	C5	C6	120.567
C4	C5	H12	120.131	C5	C4	H11	120.382
C5	C6	H13	121.603	C6	C1	O7	115.422
C6	C5	H12	119.301	O7	C8	H14	105.861
O7	C8	H15	111.722	O7	C8	H16	111.722
H14	C8	H15	109.286	H14	C8	H16	109.286
H15	C8	H16	108.888

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: BLYP/6-31G(2df,p)

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	0.386
2	C	-0.234
3	C	-0.066
4	C	-0.104
5	C	-0.062
6	C	-0.173
7	O	-0.212
8	C	-0.227
9	H	0.070
10	H	0.069
11	H	0.066
12	H	0.070
13	H	0.074
14	H	0.118
15	H	0.112
16	H	0.112

	x	y	z	Total
	1.232	0.276	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	13.701	1.732	0.000
y	1.732	15.143	0.000
z	0.000	0.000	5.743

<r²>	277.640
(<r²>)^1/2	16.663

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)