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	hartrees
Energy at 0K	-344.721317
Energy at 298.15K	-344.730117
Nuclear repulsion energy	340.587165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3132	2.18
2	A'	3145	3128	14.08
3	A'	3133	3115	26.69
4	A'	3114	3097	13.28
5	A'	3107	3090	1.91
6	A'	3073	3056	21.12
7	A'	2942	2926	46.17
8	A'	1577	1568	49.26
9	A'	1552	1543	14.06
10	A'	1532	1524	23.88
11	A'	1503	1494	56.29
12	A'	1464	1456	1.61
13	A'	1457	1449	19.08
14	A'	1358	1350	0.26
15	A'	1294	1287	19.85
16	A'	1217	1211	76.86
17	A'	1202	1196	47.63
18	A'	1190	1183	75.16
19	A'	1156	1149	5.66
20	A'	1084	1078	6.63
21	A'	1022	1017	1.14
22	A'	1008	1003	19.71
23	A'	960	954	44.25
24	A'	764	759	9.03
25	A'	634	631	0.35
26	A'	545	542	7.50
27	A'	431	429	1.37
28	A'	237	236	3.11
29	A"	2991	2975	45.50
30	A"	1515	1507	6.78
31	A"	1118	1112	0.10
32	A"	982	976	1.64
33	A"	958	953	0.00
34	A"	898	893	13.53
35	A"	822	817	0.00
36	A"	765	761	43.21
37	A"	707	703	40.63
38	A"	515	512	7.04
39	A"	426	423	0.02
40	A"	266	264	1.04
41	A"	205	203	0.32
42	A"	95	94	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.921	-0.540	0.000
C3	0.453	-1.868	0.000
C4	-0.924	-2.144	0.000
C5	-1.843	-1.073	0.000
C6	-1.387	0.251	0.000
O7	0.340	1.890	0.000
C8	1.780	2.225	0.000
H9	1.993	-0.351	0.000
H10	1.175	-2.687	0.000
H11	-1.281	-3.175	0.000
H12	-2.916	-1.272	0.000
H13	-2.077	1.094	0.000
H14	1.808	3.322	0.000
H15	2.291	1.838	0.900
H16	2.291	1.838	-0.900

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4099	2.4385	2.8278	2.4410	1.4149	1.4034	2.4593	2.1781	3.4228	3.9183	3.4267	2.1528	3.3281	2.7882	2.7882
C2	1.4099		1.4084	2.4453	2.8144	2.4397	2.4977	2.8949	1.0888	2.1622	3.4339	3.9057	3.4141	3.9624	2.8881	2.8881
C3	2.4385	1.4084		1.4046	2.4292	2.8063	3.7593	4.3027	2.1621	1.0916	2.1710	3.4208	3.8954	5.3642	4.2336	4.2336
C4	2.8278	2.4453	1.4046		1.4112	2.4395	4.2276	5.1386	3.4247	2.1680	1.0905	2.1740	3.4376	6.1115	5.1969	5.1969
C5	2.4410	2.8144	2.4292	1.4112		1.3997	3.6799	4.8990	3.9030	3.4218	2.1760	1.0914	2.1797	5.7136	5.1352	5.1352
C6	1.4149	2.4397	2.8063	2.4395	1.3997		2.3813	3.7324	3.4334	3.8979	3.4275	2.1575	1.0895	4.4323	4.1060	4.1060
O7	1.4034	2.4977	3.7593	4.2276	3.6799	2.3813		1.4786	2.7840	4.6519	5.3177	4.5384	2.5447	2.0512	2.1491	2.1491
C8	2.4593	2.8949	4.3027	5.1386	4.8990	3.7324	1.4786		2.5842	4.9488	6.2070	5.8549	4.0196	1.0977	1.1049	1.1049
H9	2.1781	1.0888	2.1621	3.4247	3.9030	3.4334	2.7840	2.5842		2.4754	4.3236	4.9944	4.3188	3.6774	2.3853	2.3853
H10	3.4228	2.1622	1.0916	2.1680	3.4218	3.8979	4.6519	4.9488	2.4754		2.5033	4.3281	4.9869	6.0423	4.7467	4.7467
H11	3.9183	3.4339	2.1710	1.0905	2.1760	3.4275	5.3177	6.2070	4.3236	2.5033		2.5089	4.3429	7.1941	6.2207	6.2207
H12	3.4267	3.9057	3.4208	2.1740	1.0914	2.1575	4.5384	5.8549	4.9944	4.3281	2.5089		2.5105	6.5896	6.1312	6.1312
H13	2.1528	3.4141	3.8954	3.4376	2.1797	1.0895	2.5447	4.0196	4.3188	4.9869	4.3429	2.5105		4.4788	4.5213	4.5213
H14	3.3281	3.9624	5.3642	6.1115	5.7136	4.4323	2.0512	1.0977	3.6774	6.0423	7.1941	6.5896	4.4788		1.8016	1.8016
H15	2.7882	2.8881	4.2336	5.1969	5.1352	4.1060	2.1491	1.1049	2.3853	4.7467	6.2207	6.1312	4.5213	1.8016		1.8007
H16	2.7882	2.8881	4.2336	5.1969	5.1352	4.1060	2.1491	1.1049	2.3853	4.7467	6.2207	6.1312	4.5213	1.8016	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.822	C1	C2	H9	120.775
C1	C6	C5	120.286	C1	C6	H13	117.966
C1	O7	C8	117.124	C2	C1	C6	119.466
C2	C1	O7	125.203	C2	C3	C4	120.755
C2	C3	H10	119.194	C3	C2	H9	119.402
C3	C4	C5	119.248	C3	C4	H11	120.416
C4	C3	H10	120.050	C4	C5	C6	120.422
C4	C5	H12	120.080	C5	C4	H11	120.335
C5	C6	H13	121.747	C6	C1	O7	115.331
C6	C5	H12	119.499	O7	C8	H14	104.559
O7	C8	H15	111.760	O7	C8	H16	111.760
H14	C8	H15	109.762	H14	C8	H16	109.762
H15	C8	H16	109.147

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: BLYP/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	0.283
2	C	-0.197
3	C	-0.164
4	C	-0.170
5	C	-0.167
6	C	-0.170
7	O	-0.491
8	C	-0.324
9	H	0.163
10	H	0.162
11	H	0.158
12	H	0.163
13	H	0.173
14	H	0.207
15	H	0.188
16	H	0.188

	x	y	z	Total
	1.551	0.234	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	12.773	1.824	0.000
y	1.824	14.164	0.000
z	0.000	0.000	3.924

<r²>	282.049
(<r²>)^1/2	16.794

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)