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	hartrees
Energy at 0K	-340.758598
Energy at 298.15K	-340.767195
HF Energy	-340.302125
Nuclear repulsion energy	339.265814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3147	1.94
2	A'	3530	3138	3.12
3	A'	3522	3131	3.65
4	A'	3522	3130	1.24
5	A'	3513	3122	0.47
6	A'	3507	3117	0.34
7	A'	3323	2954	10.72
8	A'	1749	1555	43.85
9	A'	1722	1531	9.02
10	A'	1716	1525	11.61
11	A'	1643	1461	23.48
12	A'	1625	1445	77.80
13	A'	1587	1411	3.66
14	A'	1442	1282	3.00
15	A'	1406	1250	121.23
16	A'	1313	1167	2.73
17	A'	1274	1133	1.06
18	A'	1271	1129	5.35
19	A'	1214	1079	6.29
20	A'	1168	1038	0.96
21	A'	1166	1037	1.37
22	A'	1101	978	0.94
23	A'	1064	946	0.87
24	A'	828	736	5.93
25	A'	655	583	0.00
26	A'	581	517	2.26
27	A'	461	410	0.04
28	A'	276	246	1.18
29	A"	3484	3097	7.93
30	A"	1703	1514	1.78
31	A"	1220	1085	2.29
32	A"	1071	952	0.06
33	A"	1052	935	0.01
34	A"	965	858	2.14
35	A"	910	809	0.04
36	A"	798	710	27.60
37	A"	751	668	2.61
38	A"	528	469	0.07
39	A"	442	393	0.01
40	A"	297	264	0.67
41	A"	221	196	0.63
42	A"	91	81	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	0.953	-0.513	0.000
C3	0.508	-1.860	0.000
C4	-0.868	-2.169	0.000
C5	-1.822	-1.117	0.000
C6	-1.397	0.225	0.000
O7	0.275	1.938	0.000
C8	1.709	2.224	0.000
H9	2.030	-0.304	0.000
H10	1.254	-2.669	0.000
H11	-1.201	-3.218	0.000
H12	-2.898	-1.347	0.000
H13	-2.123	1.051	0.000
H14	1.798	3.329	0.000
H15	2.224	1.827	0.902
H16	2.224	1.827	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4228	2.4561	2.8484	2.4646	1.4330	1.4219	2.3967	2.2003	3.4484	3.9484	3.4603	2.1833	3.3154	2.7218	2.7218
C2	1.4228		1.4185	2.4620	2.8397	2.4631	2.5435	2.8394	1.0975	2.1768	3.4579	3.9405	3.4513	3.9337	2.8115	2.8115
C3	2.4561	1.4185		1.4105	2.4451	2.8235	3.8053	4.2567	2.1768	1.1010	2.1828	3.4442	3.9239	5.3467	4.1655	4.1655
C4	2.8484	2.4620	1.4105		1.4203	2.4517	4.2639	5.0935	3.4471	2.1807	1.1000	2.1900	3.4566	6.1107	5.1331	5.1331
C5	2.4646	2.8397	2.4451	1.4203		1.4068	3.7052	4.8604	3.9370	3.4456	2.1911	1.1008	2.1888	5.7327	5.0842	5.0842
C6	1.4330	2.4631	2.8235	2.4517	1.4068		2.3942	3.6937	3.4681	3.9245	3.4481	2.1734	1.1005	4.4547	4.0614	4.0614
O7	1.4219	2.5435	3.8053	4.2639	3.7052	2.3942		1.4621	2.8481	4.7102	5.3634	4.5676	2.5571	2.0623	2.1509	2.1509
C8	2.3967	2.8394	4.2567	5.0935	4.8604	3.6937	1.4621		2.5486	4.9139	6.1710	5.8289	4.0076	1.1086	1.1120	1.1120
H9	2.2003	1.0975	2.1768	3.4471	3.9370	3.4681	2.8481	2.5486		2.4887	4.3512	5.0378	4.3695	3.6406	2.3222	2.3222
H10	3.4484	2.1768	1.1010	2.1807	3.4456	3.9245	4.7102	4.9139	2.4887		2.5161	4.3578	5.0248	6.0224	4.6868	4.6868
H11	3.9484	3.4579	2.1828	1.1000	2.1911	3.4481	5.3634	6.1710	4.3512	2.5161		2.5258	4.3677	7.2010	6.1642	6.1642
H12	3.4603	3.9405	3.4442	2.1900	1.1008	2.1734	4.5676	5.8289	5.0378	4.3578	2.5258		2.5205	6.6271	6.0933	6.0933
H13	2.1833	3.4513	3.9239	3.4566	2.1888	1.1005	2.5571	4.0076	4.3695	5.0248	4.3677	2.5205		4.5347	4.5076	4.5076
H14	3.3154	3.9337	5.3467	6.1107	5.7327	4.4547	2.0623	1.1086	3.6406	6.0224	7.2010	6.6271	4.5347		1.8031	1.8031
H15	2.7218	2.8115	4.1655	5.1331	5.0842	4.0614	2.1509	1.1120	2.3222	4.6868	6.1642	6.0933	4.5076	1.8031		1.8033
H16	2.7218	2.8115	4.1655	5.1331	5.0842	4.0614	2.1509	1.1120	2.3222	4.6868	6.1642	6.0933	4.5076	1.8031	1.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.645	C1	C2	H9	121.090
C1	C6	C5	120.426	C1	C6	H13	118.450
C1	O7	C8	112.407	C2	C1	C6	119.202
C2	C1	O7	126.800	C2	C3	C4	120.982
C2	C3	H10	119.001	C3	C2	H9	119.265
C3	C4	C5	119.479	C3	C4	H11	120.289
C4	C3	H10	120.017	C4	C5	C6	120.266
C4	C5	H12	120.072	C5	C4	H11	120.232
C5	C6	H13	121.124	C6	C1	O7	113.998
C6	C5	H12	119.662	O7	C8	H14	105.871
O7	C8	H15	112.648	O7	C8	H16	112.648
H14	C8	H15	108.580	H14	C8	H16	108.580
H15	C8	H16	108.359

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/STO-3G

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	0.115
2	C	-0.093
3	C	-0.051
4	C	-0.071
5	C	-0.053
6	C	-0.076
7	O	-0.223
8	C	-0.055
9	H	0.060
10	H	0.061
11	H	0.058
12	H	0.062
13	H	0.068
14	H	0.072
15	H	0.062
16	H	0.062

<r²>	281.025
(<r²>)^1/2	16.764

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)