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	hartrees
Energy at 0K	-346.391978
Energy at 298.15K	-346.400957
Nuclear repulsion energy	346.545339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3088	5.30
2	A'	3242	3083	11.65
3	A'	3234	3076	24.53
4	A'	3218	3060	12.74
5	A'	3210	3053	1.88
6	A'	3184	3028	23.67
7	A'	3042	2893	50.99
8	A'	1693	1610	79.30
9	A'	1670	1588	17.95
10	A'	1563	1486	93.09
11	A'	1536	1461	40.06
12	A'	1513	1439	5.48
13	A'	1498	1425	10.94
14	A'	1401	1332	27.91
15	A'	1354	1288	6.96
16	A'	1325	1260	208.87
17	A'	1224	1164	4.49
18	A'	1210	1151	9.95
19	A'	1190	1132	1.65
20	A'	1122	1067	18.51
21	A'	1112	1058	36.51
22	A'	1064	1012	1.61
23	A'	1017	967	0.26
24	A'	814	774	14.63
25	A'	628	598	0.38
26	A'	564	536	5.46
27	A'	452	430	0.90
28	A'	265	252	2.53
29	A"	3107	2955	41.60
30	A"	1522	1447	6.70
31	A"	1191	1132	0.51
32	A"	989	941	0.30
33	A"	964	917	0.06
34	A"	898	854	8.74
35	A"	834	793	0.01
36	A"	772	734	63.97
37	A"	707	672	14.52
38	A"	524	498	5.73
39	A"	426	405	0.01
40	A"	289	275	0.44
41	A"	219	208	0.48
42	A"	97	93	4.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	0.923	-0.510	0.000
C3	0.465	-1.830	0.000
C4	-0.895	-2.114	0.000
C5	-1.812	-1.058	0.000
C6	-1.373	0.257	0.000
O7	0.339	1.848	0.000
C8	1.708	2.165	0.000
H9	1.991	-0.314	0.000
H10	1.192	-2.639	0.000
H11	-1.243	-3.143	0.000
H12	-2.879	-1.264	0.000
H13	-2.071	1.089	0.000
H14	1.768	3.255	0.000
H15	2.216	1.778	0.894
H16	2.216	1.778	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3958	2.4118	2.7978	2.4136	1.4012	1.3545	2.3602	2.1647	3.3918	3.8841	3.3959	2.1432	3.2427	2.6926	2.6926
C2	1.3958		1.3968	2.4244	2.7890	2.4209	2.4298	2.7884	1.0857	2.1454	3.4093	3.8762	3.3944	3.8591	2.7760	2.7760
C3	2.4118	1.3968		1.3894	2.4037	2.7808	3.6802	4.1841	2.1511	1.0874	2.1544	3.3917	3.8668	5.2493	4.1085	4.1085
C4	2.7978	2.4244	1.3894		1.3981	2.4188	4.1499	5.0090	3.4015	2.1516	1.0863	2.1586	3.4125	5.9933	5.0620	5.0620
C5	2.4136	2.7890	2.4037	1.3981		1.3864	3.6154	4.7729	3.8745	3.3937	2.1611	1.0873	2.1634	5.6051	5.0063	5.0063
C6	1.4012	2.4209	2.7808	2.4188	1.3864		2.3371	3.6244	3.4118	3.8683	3.4027	2.1406	1.0862	4.3420	3.9991	3.9991
O7	1.3545	2.4298	3.6802	4.1499	3.6154	2.3371		1.4059	2.7207	4.5674	5.2359	4.4767	2.5260	2.0054	2.0805	2.0805
C8	2.3602	2.7884	4.1841	5.0090	4.7729	3.6244	1.4059		2.4948	4.8318	6.0736	5.7276	3.9291	1.0916	1.0987	1.0987
H9	2.1647	1.0857	2.1511	3.4015	3.8745	3.4118	2.7207	2.4948		2.4589	4.2969	4.9618	4.2970	3.5758	2.2855	2.2855
H10	3.3918	2.1454	1.0874	2.1516	3.3937	3.8683	4.5674	4.8318	2.4589		2.4861	4.2967	4.9541	5.9222	4.6212	4.6212
H11	3.8841	3.4093	2.1544	1.0863	2.1611	3.4027	5.2359	6.0736	4.2969	2.4861		2.4917	4.3129	7.0713	6.0809	6.0809
H12	3.3959	3.8762	3.3917	2.1586	1.0873	2.1406	4.4767	5.7276	4.9618	4.2967	2.4917		2.4885	6.4820	6.0010	6.0010
H13	2.1432	3.3944	3.8668	3.4125	2.1634	1.0862	2.5260	3.9291	4.2970	4.9541	4.3129	2.4885		4.4071	4.4326	4.4326
H14	3.2427	3.8591	5.2493	5.9933	5.6051	4.3420	2.0054	1.0916	3.5758	5.9222	7.0713	6.4820	4.4071		1.7842	1.7842
H15	2.6926	2.7760	4.1085	5.0620	5.0063	3.9991	2.0805	1.0987	2.2855	4.6212	6.0809	6.0010	4.4326	1.7842		1.7881
H16	2.6926	2.7760	4.1085	5.0620	5.0063	3.9991	2.0805	1.0987	2.2855	4.6212	6.0809	6.0010	4.4326	1.7842	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.454	C1	C2	H9	120.956
C1	C6	C5	119.953	C1	C6	H13	118.448
C1	O7	C8	117.515	C2	C1	C6	119.885
C2	C1	O7	124.119	C2	C3	C4	120.951
C2	C3	H10	118.924	C3	C2	H9	119.590
C3	C4	C5	119.155	C3	C4	H11	120.479
C4	C3	H10	120.125	C4	C5	C6	120.603
C4	C5	H12	120.051	C5	C4	H11	120.367
C5	C6	H13	121.599	C6	C1	O7	115.996
C6	C5	H12	119.346	O7	C8	H14	106.146
O7	C8	H15	111.750	O7	C8	H16	111.750
H14	C8	H15	109.093	H14	C8	H16	109.093
H15	C8	H16	108.924

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HSEh1PBE/6-31G*

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	0.370
2	C	-0.231
3	C	-0.172
4	C	-0.171
5	C	-0.170
6	C	-0.206
7	O	-0.507
8	C	-0.285
9	H	0.166
10	H	0.165
11	H	0.161
12	H	0.166
13	H	0.174
14	H	0.195
15	H	0.173
16	H	0.173

	x	y	z	Total
	1.307	0.111	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	12.715	1.444	0.000
y	1.444	13.995	0.000
z	0.000	0.000	4.912

<r²>	272.223
(<r²>)^1/2	16.499

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)