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	hartrees
Energy at 0K	-346.812588
Energy at 298.15K	-346.821550
Nuclear repulsion energy	344.579993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3121	5.68
2	A'	3203	3108	9.62
3	A'	3196	3101	18.39
4	A'	3180	3086	10.68
5	A'	3173	3079	1.49
6	A'	3147	3054	20.95
7	A'	3007	2918	53.81
8	A'	1644	1595	75.29
9	A'	1627	1578	21.76
10	A'	1515	1471	95.34
11	A'	1483	1439	16.39
12	A'	1471	1427	8.31
13	A'	1449	1407	8.61
14	A'	1363	1322	18.59
15	A'	1327	1288	3.73
16	A'	1269	1231	226.99
17	A'	1194	1159	13.18
18	A'	1187	1152	9.78
19	A'	1168	1134	2.44
20	A'	1099	1067	9.52
21	A'	1066	1034	53.05
22	A'	1040	1009	3.15
23	A'	1002	972	0.61
24	A'	794	771	15.43
25	A'	624	605	0.45
26	A'	559	542	6.45
27	A'	445	432	0.80
28	A'	260	252	2.34
29	A"	3071	2980	36.46
30	A"	1472	1429	7.88
31	A"	1159	1124	0.88
32	A"	992	963	0.17
33	A"	971	943	0.04
34	A"	893	867	6.72
35	A"	824	800	0.23
36	A"	763	740	51.64
37	A"	706	685	33.20
38	A"	520	505	10.85
39	A"	425	412	0.00
40	A"	277	269	0.32
41	A"	211	205	0.13
42	A"	97	94	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.929	-0.518	0.000
C3	0.471	-1.843	0.000
C4	-0.894	-2.131	0.000
C5	-1.815	-1.073	0.000
C6	-1.376	0.248	0.000
O7	0.332	1.859	0.000
C8	1.712	2.206	0.000
H9	1.999	-0.324	0.000
H10	1.199	-2.655	0.000
H11	-1.241	-3.164	0.000
H12	-2.885	-1.281	0.000
H13	-2.081	1.079	0.000
H14	1.745	3.300	0.000
H15	2.221	1.824	0.899
H16	2.221	1.824	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4019	2.4206	2.8082	2.4222	1.4048	1.3687	2.3945	2.1746	3.4044	3.8980	3.4075	2.1520	3.2726	2.7222	2.7222
C2	1.4019		1.4017	2.4338	2.7992	2.4294	2.4513	2.8343	1.0874	2.1534	3.4216	3.8900	3.4079	3.9044	2.8218	2.8218
C3	2.4206	1.4017		1.3948	2.4114	2.7901	3.7047	4.2347	2.1545	1.0908	2.1619	3.4026	3.8796	5.2984	4.1614	4.1614
C4	2.8082	2.4338	1.3948		1.4020	2.4275	4.1741	5.0592	3.4107	2.1579	1.0898	2.1647	3.4225	6.0379	5.1136	5.1136
C5	2.4222	2.7992	2.4114	1.4020		1.3925	3.6343	4.8153	3.8864	3.4036	2.1679	1.0908	2.1690	5.6388	5.0482	5.0482
C6	1.4048	2.4294	2.7901	2.4275	1.3925		2.3480	3.6560	3.4234	3.8808	3.4150	2.1490	1.0897	4.3651	4.0282	4.0282
O7	1.3687	2.4513	3.7047	4.1741	3.6343	2.3480		1.4223	2.7470	4.5964	5.2636	4.4963	2.5363	2.0179	2.0917	2.0917
C8	2.3945	2.8343	4.2347	5.0592	4.8153	3.6560	1.4223		2.5464	4.8874	6.1279	5.7701	3.9566	1.0945	1.1013	1.1013
H9	2.1746	1.0874	2.1545	3.4107	3.8864	3.4234	2.7470	2.5464		2.4638	4.3081	4.9772	4.3149	3.6330	2.3394	2.3394
H10	3.4044	2.1534	1.0908	2.1579	3.4036	3.8808	4.5964	4.8874	2.4638		2.4926	4.3092	4.9703	5.9795	4.6808	4.6808
H11	3.8980	3.4216	2.1619	1.0898	2.1679	3.4150	5.2636	6.1279	4.3081	2.4926		2.4995	4.3256	7.1201	6.1374	6.1374
H12	3.4075	3.8900	3.4026	2.1647	1.0908	2.1490	4.4963	5.7701	4.9772	4.3092	2.4995		2.4940	6.5139	6.0433	6.0433
H13	2.1520	3.4079	3.8796	3.4225	2.1690	1.0897	2.5363	3.9566	4.3149	4.9703	4.3256	2.4940		4.4240	4.4573	4.4573
H14	3.2726	3.9044	5.2984	6.0379	5.6388	4.3651	2.0179	1.0945	3.6330	5.9795	7.1201	6.5139	4.4240		1.7922	1.7922
H15	2.7222	2.8218	4.1614	5.1136	5.0482	4.0282	2.0917	1.1013	2.3394	4.6808	6.1374	6.0433	4.4573	1.7922		1.7981
H16	2.7222	2.8218	4.1614	5.1136	5.0482	4.0282	2.0917	1.1013	2.3394	4.6808	6.1374	6.0433	4.4573	1.7922	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.399	C1	C2	H9	121.237
C1	C6	C5	119.974	C1	C6	H13	118.694
C1	O7	C8	118.158	C2	C1	C6	119.891
C2	C1	O7	124.434	C2	C3	C4	120.993
C2	C3	H10	119.001	C3	C2	H9	119.364
C3	C4	C5	119.134	C3	C4	H11	120.457
C4	C3	H10	120.006	C4	C5	C6	120.609
C4	C5	H12	120.030	C5	C4	H11	120.409
C5	C6	H13	121.331	C6	C1	O7	115.675
C6	C5	H12	119.361	O7	C8	H14	105.861
O7	C8	H15	111.319	O7	C8	H16	111.319
H14	C8	H15	109.411	H14	C8	H16	109.411
H15	C8	H16	109.439

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/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	0.964
2	C	0.915
3	C	0.872
4	C	0.524
5	C	0.884
6	C	0.499
7	O	-0.675
8	C	1.206
9	H	-1.177
10	H	-0.764
11	H	-0.739
12	H	-0.750
13	H	-0.826
14	H	-0.552
15	H	-0.190
16	H	-0.190

	x	y	z	Total
	1.297	0.161	0.000	1.307
CHELPG
AIM
ESP

	x	y	z
x	15.110	1.628	0.000
y	1.628	16.354	0.000
z	0.000	0.000	8.546

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)