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	hartrees
Energy at 0K	-346.775963
Energy at 298.15K	-346.785023
HF Energy	-346.775963
Nuclear repulsion energy	347.587357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3099	5.27
2	A'	3227	3087	7.87
3	A'	3219	3080	20.97
4	A'	3206	3067	9.30
5	A'	3196	3057	1.22
6	A'	3161	3024	20.74
7	A'	3027	2895	49.67
8	A'	1679	1606	90.21
9	A'	1661	1589	17.63
10	A'	1558	1490	94.83
11	A'	1518	1452	38.94
12	A'	1503	1438	3.87
13	A'	1484	1419	0.84
14	A'	1378	1318	3.27
15	A'	1347	1288	91.85
16	A'	1306	1249	175.26
17	A'	1227	1173	14.02
18	A'	1210	1157	1.02
19	A'	1182	1130	3.34
20	A'	1121	1072	9.36
21	A'	1102	1054	51.13
22	A'	1060	1014	1.54
23	A'	1021	977	1.12
24	A'	813	778	14.51
25	A'	631	604	0.46
26	A'	568	543	5.94
27	A'	456	436	0.71
28	A'	276	264	2.77
29	A"	3089	2955	34.79
30	A"	1498	1433	8.93
31	A"	1188	1136	0.94
32	A"	1009	965	0.05
33	A"	995	952	1.07
34	A"	914	875	6.68
35	A"	839	802	0.06
36	A"	776	742	56.06
37	A"	704	673	31.21
38	A"	525	502	10.85
39	A"	428	409	0.04
40	A"	275	263	0.19
41	A"	212	203	0.29
42	A"	94	90	3.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.526	0.000
C2	0.921	-0.514	0.000
C3	0.465	-1.826	0.000
C4	-0.886	-2.111	0.000
C5	-1.799	-1.064	0.000
C6	-1.364	0.245	0.000
O7	0.328	1.845	0.000
C8	1.698	2.187	0.000
H9	1.982	-0.322	0.000
H10	1.188	-2.631	0.000
H11	-1.229	-3.136	0.000
H12	-2.860	-1.270	0.000
H13	-2.062	1.070	0.000
H14	1.742	3.272	0.000
H15	2.200	1.804	0.892
H16	2.200	1.804	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3885	2.3976	2.7818	2.4007	1.3924	1.3596	2.3755	2.1559	3.3726	3.8623	3.3774	2.1325	3.2521	2.6964	2.6964
C2	1.3885		1.3892	2.4116	2.7744	2.4071	2.4321	2.8102	1.0788	2.1338	3.3906	3.8557	3.3768	3.8739	2.7937	2.7937
C3	2.3976	1.3892		1.3811	2.3889	2.7634	3.6740	4.1981	2.1361	1.0813	2.1416	3.3717	3.8437	5.2558	4.1212	4.1212
C4	2.7818	2.4116	1.3811		1.3889	2.4041	4.1384	5.0150	3.3804	2.1381	1.0805	2.1456	3.3913	5.9904	5.0645	5.0645
C5	2.4007	2.7744	2.3889	1.3889		1.3795	3.6039	4.7747	3.8530	3.3725	2.1483	1.0813	2.1501	5.5981	5.0014	5.0014
C6	1.3924	2.4071	2.7634	2.4041	1.3795		2.3288	3.6259	3.3937	3.8446	3.3834	2.1297	1.0806	4.3368	3.9911	3.9911
O7	1.3596	2.4321	3.6740	4.1384	3.6039	2.3288		1.4120	2.7263	4.5576	5.2187	4.4579	2.5128	2.0085	2.0741	2.0741
C8	2.3755	2.8102	4.1981	5.0150	4.7747	3.6259	1.4120		2.5249	4.8443	6.0744	5.7212	3.9226	1.0863	1.0927	1.0927
H9	2.1559	1.0788	2.1361	3.3804	3.8530	3.3937	2.7263	2.5249		2.4413	4.2696	4.9343	4.2769	3.6024	2.3159	2.3159
H10	3.3726	2.1338	1.0813	2.1381	3.3725	3.8446	4.5576	4.8443	2.4413		2.4694	4.2705	4.9249	5.9288	4.6353	4.6353
H11	3.8623	3.3906	2.1416	1.0805	2.1483	3.3834	5.2187	6.0744	4.2696	2.4694		2.4777	4.2871	7.0631	6.0793	6.0793
H12	3.3774	3.8557	3.3717	2.1456	1.0813	2.1297	4.4579	5.7212	4.9343	4.2705	2.4777		2.4727	6.4663	5.9880	5.9880
H13	2.1325	3.3768	3.8437	3.3913	2.1501	1.0806	2.5128	3.9226	4.2769	4.9249	4.2871	2.4727		4.3952	4.4160	4.4160
H14	3.2521	3.8739	5.2558	5.9904	5.5981	4.3368	2.0085	1.0863	3.6024	5.9288	7.0631	6.4663	4.3952		1.7781	1.7781
H15	2.6964	2.7937	4.1212	5.0645	5.0014	3.9911	2.0741	1.0927	2.3159	4.6353	6.0793	5.9880	4.4160	1.7781		1.7837
H16	2.6964	2.7937	4.1212	5.0645	5.0014	3.9911	2.0741	1.0927	2.3159	4.6353	6.0793	5.9880	4.4160	1.7781	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.346	C1	C2	H9	121.300
C1	C6	C5	120.008	C1	C6	H13	118.611
C1	O7	C8	117.972	C2	C1	C6	119.895
C2	C1	O7	124.500	C2	C3	C4	121.028
C2	C3	H10	118.941	C3	C2	H9	119.354
C3	C4	C5	119.177	C3	C4	H11	120.420
C4	C3	H10	120.031	C4	C5	C6	120.545
C4	C5	H12	120.081	C5	C4	H11	120.403
C5	C6	H13	121.380	C6	C1	O7	115.605
C6	C5	H12	119.374	O7	C8	H14	106.285
O7	C8	H15	111.165	O7	C8	H16	111.165
H14	C8	H15	109.373	H14	C8	H16	109.373
H15	C8	H16	109.414

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: wB97X-D/aug-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	1.273
2	C	-0.720
3	C	-0.682
4	C	-0.627
5	C	-0.335
6	C	-1.158
7	O	-0.784
8	C	-0.815
9	H	0.781
10	H	0.385
11	H	0.577
12	H	0.480
13	H	0.704
14	H	0.270
15	H	0.325
16	H	0.325

	x	y	z	Total
	1.275	0.142	0.000	1.283
CHELPG
AIM
ESP

	x	y	z
x	14.575	1.481	0.000
y	1.481	15.715	0.000
z	0.000	0.000	8.406

<r²>	271.625
(<r²>)^1/2	16.481

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)