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	hartrees
Energy at 0K	-346.674941
Energy at 298.15K	-346.683993
HF Energy	-346.674941
Nuclear repulsion energy	346.162421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3103	6.68
2	A'	3247	3093	6.92
3	A'	3237	3084	25.38
4	A'	3224	3071	11.99
5	A'	3214	3062	1.12
6	A'	3184	3033	22.13
7	A'	3036	2892	54.95
8	A'	1689	1609	95.44
9	A'	1670	1591	16.81
10	A'	1562	1488	95.35
11	A'	1521	1449	45.67
12	A'	1507	1436	2.45
13	A'	1488	1417	0.67
14	A'	1381	1316	7.13
15	A'	1360	1295	76.08
16	A'	1318	1255	188.24
17	A'	1231	1173	11.12
18	A'	1211	1153	0.98
19	A'	1187	1131	3.18
20	A'	1124	1071	10.49
21	A'	1107	1054	50.00
22	A'	1061	1011	2.18
23	A'	1017	969	0.64
24	A'	813	774	15.57
25	A'	630	600	0.48
26	A'	567	540	5.92
27	A'	455	433	0.84
28	A'	279	265	3.28
29	A"	3107	2959	39.96
30	A"	1504	1433	9.19
31	A"	1188	1132	0.93
32	A"	1003	956	0.09
33	A"	988	941	0.84
34	A"	906	863	7.51
35	A"	835	796	0.00
36	A"	770	733	70.59
37	A"	705	671	31.29
38	A"	524	499	11.44
39	A"	426	406	0.02
40	A"	282	269	0.27
41	A"	215	205	0.38
42	A"	93	88	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.526	0.000
C2	0.931	-0.514	0.000
C3	0.480	-1.835	0.000
C4	-0.878	-2.128	0.000
C5	-1.800	-1.080	0.000
C6	-1.369	0.238	0.000
O7	0.319	1.853	0.000
C8	1.687	2.215	0.000
H9	1.996	-0.318	0.000
H10	1.209	-2.639	0.000
H11	-1.218	-3.159	0.000
H12	-2.865	-1.292	0.000
H13	-2.072	1.064	0.000
H14	1.710	3.305	0.000
H15	2.196	1.841	0.896
H16	2.196	1.841	-0.896

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3958	2.4100	2.7963	2.4129	1.3991	1.3639	2.3869	2.1672	3.3887	3.8811	3.3933	2.1410	3.2625	2.7116	2.7116
C2	1.3958		1.3967	2.4247	2.7894	2.4197	2.4439	2.8318	1.0830	2.1437	3.4077	3.8749	3.3924	3.8974	2.8191	2.8191
C3	2.4100	1.3967		1.3888	2.4019	2.7780	3.6914	4.2268	2.1454	1.0855	2.1521	3.3886	3.8624	5.2856	4.1550	4.1550
C4	2.7963	2.4247	1.3888		1.3964	2.4170	4.1570	5.0444	3.3967	2.1487	1.0848	2.1562	3.4084	6.0182	5.0998	5.0998
C5	2.4129	2.7894	2.4019	1.3964		1.3870	3.6183	4.7978	3.8722	3.3894	2.1589	1.0856	2.1610	5.6169	5.0305	5.0305
C6	1.3991	2.4197	2.7780	2.4170	1.3870		2.3358	3.6396	3.4107	3.8635	3.4003	2.1397	1.0846	4.3456	4.0102	4.0102
O7	1.3639	2.4439	3.6914	4.1570	3.6183	2.3358		1.4148	2.7427	4.5790	5.2415	4.4749	2.5182	2.0108	2.0798	2.0798
C8	2.3869	2.8318	4.2268	5.0444	4.7978	3.6396	1.4148		2.5521	4.8781	6.1087	5.7461	3.9314	1.0899	1.0965	1.0965
H9	2.1672	1.0830	2.1454	3.3967	3.8722	3.4107	2.7427	2.5521		2.4511	4.2892	4.9577	4.2966	3.6343	2.3458	2.3458
H10	3.3887	2.1437	1.0855	2.1487	3.3894	3.8635	4.5790	4.8781	2.4511		2.4816	4.2913	4.9478	5.9654	4.6742	4.6742
H11	3.8811	3.4077	2.1521	1.0848	2.1589	3.4003	5.2415	6.1087	4.2892	2.4816		2.4901	4.3083	7.0957	6.1198	6.1198
H12	3.3933	3.8749	3.3886	2.1562	1.0856	2.1397	4.4749	5.7461	4.9577	4.2913	2.4901		2.4853	6.4852	6.0192	6.0192
H13	2.1410	3.3924	3.8624	3.4084	2.1610	1.0846	2.5182	3.9314	4.2966	4.9478	4.3083	2.4853		4.3962	4.4301	4.4301
H14	3.2625	3.8974	5.2856	6.0182	5.6169	4.3456	2.0108	1.0899	3.6343	5.9654	7.0957	6.4852	4.3962		1.7841	1.7841
H15	2.7116	2.8191	4.1550	5.0998	5.0305	4.0102	2.0798	1.0965	2.3458	4.6742	6.1198	6.0192	4.4301	1.7841		1.7917
H16	2.7116	2.8191	4.1550	5.0998	5.0305	4.0102	2.0798	1.0965	2.3458	4.6742	6.1198	6.0192	4.4301	1.7841	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.320	C1	C2	H9	121.411
C1	C6	C5	120.007	C1	C6	H13	118.536
C1	O7	C8	118.394	C2	C1	C6	119.939
C2	C1	O7	124.643	C2	C3	C4	121.032
C2	C3	H10	118.923	C3	C2	H9	119.269
C3	C4	C5	119.162	C3	C4	H11	120.420
C4	C3	H10	120.045	C4	C5	C6	120.540
C4	C5	H12	120.101	C5	C4	H11	120.418
C5	C6	H13	121.457	C6	C1	O7	115.418
C6	C5	H12	119.360	O7	C8	H14	106.071
O7	C8	H15	111.188	O7	C8	H16	111.188
H14	C8	H15	109.373	H14	C8	H16	109.373
H15	C8	H16	109.570

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: wB97X-D/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	-0.332
2	C	0.372
3	C	-0.470
4	C	-0.106
5	C	-0.221
6	C	0.052
7	O	-0.353
8	C	-0.165
9	H	0.141
10	H	0.152
11	H	0.151
12	H	0.154
13	H	0.161
14	H	0.164
15	H	0.150
16	H	0.150

	x	y	z	Total
	1.384	0.054	0.000	1.386
CHELPG
AIM
ESP

	x	y	z
x	13.897	1.317	0.000
y	1.317	15.103	0.000
z	0.000	0.000	7.763

<r²>	273.613
(<r²>)^1/2	16.541

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)