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	hartrees
Energy at 0K	-346.756306
Energy at 298.15K	-346.765068
Nuclear repulsion energy	343.533976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3120	7.72
2	A'	3117	3108	13.99
3	A'	3110	3101	25.47
4	A'	3094	3084	14.38
5	A'	3087	3077	2.27
6	A'	3052	3043	22.35
7	A'	2928	2920	55.90
8	A'	1581	1577	56.47
9	A'	1564	1559	20.04
10	A'	1485	1480	55.06
11	A'	1469	1464	35.57
12	A'	1448	1443	2.82
13	A'	1434	1430	9.83
14	A'	1327	1323	6.81
15	A'	1305	1301	12.00
16	A'	1218	1215	198.37
17	A'	1168	1164	8.00
18	A'	1167	1164	30.09
19	A'	1155	1152	7.99
20	A'	1075	1072	7.90
21	A'	1020	1017	24.89
22	A'	1003	1000	33.17
23	A'	983	980	9.32
24	A'	771	769	13.30
25	A'	615	614	0.45
26	A'	546	544	6.61
27	A'	434	433	0.96
28	A'	248	247	2.13
29	A"	2978	2969	42.05
30	A"	1455	1451	6.10
31	A"	1134	1131	0.79
32	A"	953	951	0.14
33	A"	935	932	0.02
34	A"	868	865	6.40
35	A"	803	800	0.07
36	A"	743	741	51.08
37	A"	686	684	22.47
38	A"	504	502	8.41
39	A"	413	412	0.00
40	A"	261	260	0.46
41	A"	199	199	0.10
42	A"	97	97	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.928	-0.526	0.000
C3	0.468	-1.851	0.000
C4	-0.899	-2.136	0.000
C5	-1.819	-1.077	0.000
C6	-1.379	0.246	0.000
O7	0.333	1.867	0.000
C8	1.725	2.221	0.000
H9	1.996	-0.331	0.000
H10	1.194	-2.662	0.000
H11	-1.247	-3.167	0.000
H12	-2.888	-1.283	0.000
H13	-2.081	1.077	0.000
H14	1.751	3.313	0.000
H15	2.237	1.843	0.897
H16	2.237	1.843	-0.897

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4047	2.4247	2.8120	2.4262	1.4076	1.3790	2.4163	2.1735	3.4063	3.8995	3.4091	2.1517	3.2897	2.7450	2.7450
C2	1.4047		1.4027	2.4357	2.8025	2.4329	2.4656	2.8596	1.0855	2.1525	3.4211	3.8910	3.4091	3.9263	2.8507	2.8507
C3	2.4247	1.4027		1.3965	2.4148	2.7939	3.7199	4.2610	2.1554	1.0886	2.1612	3.4038	3.8813	5.3211	4.1923	4.1923
C4	2.8120	2.4357	1.3965		1.4033	2.4296	4.1879	5.0858	3.4120	2.1581	1.0875	2.1643	3.4230	6.0596	5.1448	5.1448
C5	2.4262	2.8025	2.4148	1.4033		1.3938	3.6462	4.8408	3.8879	3.4049	2.1669	1.0885	2.1691	5.6586	5.0774	5.0774
C6	1.4076	2.4329	2.7939	2.4296	1.3938		2.3573	3.6787	3.4242	3.8825	3.4148	2.1481	1.0875	4.3825	4.0532	4.0532
O7	1.3790	2.4656	3.7199	4.1879	3.6462	2.3573		1.4364	2.7565	4.6098	5.2751	4.5048	2.5392	2.0260	2.1050	2.1050
C8	2.4163	2.8596	4.2610	5.0858	4.8408	3.6787	1.4364		2.5662	4.9113	6.1523	5.7925	3.9736	1.0930	1.0998	1.0998
H9	2.1735	1.0855	2.1554	3.4120	3.8879	3.4242	2.7565	2.5662		2.4651	4.3077	4.9764	4.3132	3.6527	2.3639	2.3639
H10	3.4063	2.1525	1.0886	2.1581	3.4049	3.8825	4.6098	4.9113	2.4651		2.4922	4.3087	4.9698	6.0011	4.7100	4.7100
H11	3.8995	3.4211	2.1612	1.0875	2.1669	3.4148	5.2751	6.1523	4.3077	2.4922		2.4986	4.3243	7.1396	6.1670	6.1670
H12	3.4091	3.8910	3.4038	2.1643	1.0885	2.1481	4.5048	5.7925	4.9764	4.3087	2.4986		2.4938	6.5304	6.0695	6.0695
H13	2.1517	3.4091	3.8813	3.4230	2.1691	1.0875	2.5392	3.9736	4.3132	4.9698	4.3243	2.4938		4.4366	4.4756	4.4756
H14	3.2897	3.9263	5.3211	6.0596	5.6586	4.3825	2.0260	1.0930	3.6527	6.0011	7.1396	6.5304	4.4366		1.7897	1.7897
H15	2.7450	2.8507	4.1923	5.1448	5.0774	4.0532	2.1050	1.0998	2.3639	4.7100	6.1670	6.0695	4.4756	1.7897		1.7939
H16	2.7450	2.8507	4.1923	5.1448	5.0774	4.0532	2.1050	1.0998	2.3639	4.7100	6.1670	6.0695	4.4756	1.7897	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.463	C1	C2	H9	121.039
C1	C6	C5	120.006	C1	C6	H13	118.596
C1	O7	C8	118.221	C2	C1	C6	119.787
C2	C1	O7	124.675	C2	C3	C4	120.953
C2	C3	H10	119.003	C3	C2	H9	119.499
C3	C4	C5	119.195	C3	C4	H11	120.422
C4	C3	H10	120.044	C4	C5	C6	120.596
C4	C5	H12	120.062	C5	C4	H11	120.383
C5	C6	H13	121.397	C6	C1	O7	115.538
C6	C5	H12	119.342	O7	C8	H14	105.642
O7	C8	H15	111.504	O7	C8	H16	111.504
H14	C8	H15	109.409	H14	C8	H16	109.409
H15	C8	H16	109.288

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: BLYP/cc-pVTZ

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	0.212
2	C	-0.168
3	C	-0.090
4	C	-0.107
5	C	-0.080
6	C	-0.117
7	O	-0.233
8	C	-0.085
9	H	0.077
10	H	0.086
11	H	0.083
12	H	0.086
13	H	0.086
14	H	0.105
15	H	0.074
16	H	0.074

	x	y	z	Total
	1.295	0.267	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	14.702	1.795	0.000
y	1.795	16.076	0.000
z	0.000	0.000	7.043

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)