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	hartrees
Energy at 0K	-346.721455
Energy at 298.15K	-346.730342
Nuclear repulsion energy	341.273599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3115	2.92
2	A'	3232	3107	25.12
3	A'	3222	3097	34.40
4	A'	3202	3078	14.44
5	A'	3193	3069	0.93
6	A'	3185	3061	30.76
7	A'	3026	2909	58.89
8	A'	1652	1588	69.81
9	A'	1631	1568	19.24
10	A'	1526	1467	32.85
11	A'	1517	1458	86.04
12	A'	1486	1429	10.54
13	A'	1481	1424	5.86
14	A'	1384	1331	9.16
15	A'	1354	1302	2.41
16	A'	1260	1211	181.60
17	A'	1212	1165	24.37
18	A'	1200	1153	7.09
19	A'	1190	1144	0.24
20	A'	1106	1063	12.38
21	A'	1047	1006	21.66
22	A'	1023	983	24.38
23	A'	1004	966	9.92
24	A'	776	746	15.77
25	A'	631	606	0.52
26	A'	548	527	8.09
27	A'	438	421	0.84
28	A'	244	235	4.29
29	A"	3109	2989	56.60
30	A"	1514	1455	12.36
31	A"	1150	1106	0.01
32	A"	1029	989	0.86
33	A"	1005	966	0.05
34	A"	930	894	10.12
35	A"	858	825	0.19
36	A"	789	758	98.42
37	A"	717	689	34.10
38	A"	523	502	10.67
39	A"	428	411	0.02
40	A"	268	258	1.05
41	A"	205	197	0.48
42	A"	96	93	8.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.522	0.000
C2	0.928	-0.540	0.000
C3	0.454	-1.868	0.000
C4	-0.925	-2.142	0.000
C5	-1.842	-1.068	0.000
C6	-1.387	0.258	0.000
O7	0.352	1.876	0.000
C8	1.764	2.229	0.000
H9	1.997	-0.352	0.000
H10	1.171	-2.687	0.000
H11	-1.281	-3.168	0.000
H12	-2.912	-1.266	0.000
H13	-2.076	1.098	0.000
H14	1.789	3.321	0.000
H15	2.271	1.848	0.898
H16	2.271	1.848	-0.898

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4107	2.4335	2.8201	2.4341	1.4118	1.3986	2.4543	2.1800	3.4161	3.9069	3.4173	2.1541	3.3210	2.7789	2.7789
C2	1.4107		1.4101	2.4489	2.8201	2.4486	2.4837	2.8926	1.0856	2.1603	3.4333	3.9076	3.4213	3.9556	2.8836	2.8836
C3	2.4335	1.4101		1.4057	2.4317	2.8128	3.7456	4.3016	2.1633	1.0878	2.1683	3.4191	3.8984	5.3578	4.2333	4.2333
C4	2.8201	2.4489	1.4057		1.4121	2.4441	4.2158	5.1315	3.4264	2.1650	1.0868	2.1712	3.4379	6.0992	5.1904	5.1904
C5	2.4341	2.8201	2.4317	1.4121		1.4027	3.6722	4.8864	3.9055	3.4200	2.1737	1.0876	2.1786	5.6962	5.1218	5.1218
C6	1.4118	2.4486	2.8128	2.4441	1.4027		2.3751	3.7163	3.4385	3.9005	3.4283	2.1563	1.0859	4.4115	4.0884	4.0884
O7	1.3986	2.4837	3.7456	4.2158	3.6722	2.3751		1.4551	2.7693	4.6356	5.3022	4.5307	2.5497	2.0372	2.1188	2.1188
C8	2.4543	2.8926	4.3016	5.1315	4.8864	3.7163	1.4551		2.5914	4.9515	6.1972	5.8377	4.0029	1.0919	1.0993	1.0993
H9	2.1800	1.0856	2.1633	3.4264	3.9055	3.4385	2.7693	2.5914		2.4769	4.3220	4.9931	4.3231	3.6785	2.3921	2.3921
H10	3.4161	2.1603	1.0878	2.1650	3.4200	3.9005	4.6356	4.9515	2.4769		2.4986	4.3222	4.9861	6.0392	4.7523	4.7523
H11	3.9069	3.4333	2.1683	1.0868	2.1737	3.4283	5.3022	6.1972	4.3220	2.4986		2.5051	4.3395	7.1785	6.2123	6.2123
H12	3.4173	3.9076	3.4191	2.1712	1.0876	2.1563	4.5307	5.8377	4.9931	4.3222	2.5051		2.5076	6.5676	6.1130	6.1130
H13	2.1541	3.4213	3.8984	3.4379	2.1786	1.0859	2.5497	4.0029	4.3231	4.9861	4.3395	2.5076		4.4582	4.5017	4.5017
H14	3.3210	3.9556	5.3578	6.0992	5.6962	4.4115	2.0372	1.0919	3.6785	6.0392	7.1785	6.5676	4.4582		1.7908	1.7908
H15	2.7789	2.8836	4.2333	5.1904	5.1218	4.0884	2.1188	1.0993	2.3921	4.7523	6.2123	6.1130	4.5017	1.7908		1.7959
H16	2.7789	2.8836	4.2333	5.1904	5.1218	4.0884	2.1188	1.0993	2.3921	4.7523	6.2123	6.1130	4.5017	1.7908	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.238	C1	C2	H9	121.143
C1	C6	C5	119.727	C1	C6	H13	118.596
C1	O7	C8	118.627	C2	C1	C6	120.346
C2	C1	O7	124.285	C2	C3	C4	120.851
C2	C3	H10	119.173	C3	C2	H9	119.619
C3	C4	C5	119.307	C3	C4	H11	120.368
C4	C3	H10	119.976	C4	C5	C6	120.531
C4	C5	H12	120.031	C5	C4	H11	120.326
C5	C6	H13	121.677	C6	C1	O7	115.369
C6	C5	H12	119.438	O7	C8	H14	105.338
O7	C8	H15	111.320	O7	C8	H16	111.320
H14	C8	H15	109.622	H14	C8	H16	109.622
H15	C8	H16	109.531

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/SDD

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	0.342
2	C	-0.346
3	C	-0.204
4	C	-0.246
5	C	-0.178
6	C	-0.342
7	O	-0.317
8	C	-0.474
9	H	0.230
10	H	0.214
11	H	0.220
12	H	0.219
13	H	0.243
14	H	0.231
15	H	0.204
16	H	0.204

	x	y	z	Total
	1.673	-0.212	0.000	1.686
CHELPG
AIM
ESP

	x	y	z
x	12.689	1.537	0.000
y	1.537	14.063	0.000
z	0.000	0.000	5.337

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)