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	hartrees
Energy at 0K	-345.236044
Energy at 298.15K	-345.244633
HF Energy	-344.442026
Nuclear repulsion energy	339.932602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3065	2.85
2	A'	3177	3061	20.09
3	A'	3164	3049	31.74
4	A'	3146	3032	14.52
5	A'	3140	3026	24.17
6	A'	3136	3022	2.20
7	A'	3004	2895	35.49
8	A'	1648	1588	42.39
9	A'	1632	1572	16.13
10	A'	1557	1500	5.52
11	A'	1539	1483	70.29
12	A'	1500	1446	3.32
13	A'	1495	1441	10.85
14	A'	1375	1325	0.25
15	A'	1300	1253	48.66
16	A'	1252	1206	119.95
17	A'	1225	1180	11.53
18	A'	1205	1161	10.90
19	A'	1193	1149	0.83
20	A'	1111	1070	5.47
21	A'	1049	1011	8.19
22	A'	1033	996	17.25
23	A'	1002	966	29.04
24	A'	779	751	13.95
25	A'	637	614	0.27
26	A'	554	534	7.90
27	A'	436	420	0.42
28	A'	249	240	3.71
29	A"	3071	2960	45.68
30	A"	1540	1484	5.85
31	A"	1164	1121	0.99
32	A"	883	851	0.08
33	A"	876	844	1.16
34	A"	822	792	0.38
35	A"	794	765	0.36
36	A"	717	691	105.31
37	A"	539	520	1.62
38	A"	481	464	3.83
39	A"	404	389	0.02
40	A"	262	252	1.31
41	A"	202	195	1.00
42	A"	77	75	8.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.519	0.000
C2	0.932	-0.539	0.000
C3	0.457	-1.875	0.000
C4	-0.924	-2.148	0.000
C5	-1.848	-1.073	0.000
C6	-1.391	0.257	0.000
O7	0.346	1.889	0.000
C8	1.772	2.236	0.000
H9	2.008	-0.352	0.000
H10	1.179	-2.697	0.000
H11	-1.281	-3.182	0.000
H12	-2.923	-1.275	0.000
H13	-2.081	1.104	0.000
H14	1.789	3.332	0.000
H15	2.275	1.850	0.902
H16	2.275	1.850	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4098	2.4366	2.8226	2.4389	1.4151	1.4130	2.4677	2.1887	3.4249	3.9159	3.4291	2.1614	3.3341	2.7859	2.7859
C2	1.4098		1.4176	2.4570	2.8311	2.4554	2.4974	2.8993	1.0918	2.1721	3.4474	3.9248	3.4317	3.9647	2.8849	2.8849
C3	2.4366	1.4176		1.4083	2.4406	2.8209	3.7649	4.3158	2.1731	1.0940	2.1752	3.4331	3.9130	5.3743	4.2413	4.2413
C4	2.8226	2.4570	1.4083		1.4177	2.4500	4.2321	5.1471	3.4386	2.1734	1.0933	2.1815	3.4516	6.1153	5.1994	5.1994
C5	2.4389	2.8311	2.4406	1.4177		1.4062	3.6856	4.9045	3.9227	3.4349	2.1834	1.0937	2.1891	5.7125	5.1337	5.1337
C6	1.4151	2.4554	2.8209	2.4500	1.4062		2.3829	3.7310	3.4528	3.9149	3.4401	2.1662	1.0925	4.4236	4.0974	4.0974
O7	1.4130	2.4974	3.7649	4.2321	3.6856	2.3829		1.4680	2.7901	4.6607	5.3250	4.5486	2.5503	2.0412	2.1301	2.1301
C8	2.4677	2.8993	4.3158	5.1471	4.9045	3.7310	1.4680		2.5990	4.9686	6.2190	5.8623	4.0157	1.0961	1.1028	1.1028
H9	2.1887	1.0918	2.1731	3.4386	3.9227	3.4528	2.7901	2.5990		2.4870	4.3389	5.0165	4.3402	3.6908	2.3946	2.3946
H10	3.4249	2.1721	1.0940	2.1734	3.4349	3.9149	4.6607	4.9686	2.4870		2.5077	4.3415	5.0069	6.0599	4.7632	4.7632
H11	3.9159	3.4474	2.1752	1.0933	2.1834	3.4401	5.3250	6.2190	4.3389	2.5077		2.5163	4.3591	7.2012	6.2271	6.2271
H12	3.4291	3.9248	3.4331	2.1815	1.0937	2.1662	4.5486	5.8623	5.0165	4.3415	2.5163		2.5228	6.5896	6.1313	6.1313
H13	2.1614	3.4317	3.9130	3.4516	2.1891	1.0925	2.5503	4.0157	4.3402	5.0069	4.3591	2.5228		4.4656	4.5103	4.5103
H14	3.3341	3.9647	5.3743	6.1153	5.7125	4.4236	2.0412	1.0961	3.6908	6.0599	7.2012	6.5896	4.4656		1.8021	1.8021
H15	2.7859	2.8849	4.2413	5.1994	5.1337	4.0974	2.1301	1.1028	2.3946	4.7632	6.2271	6.1313	4.5103	1.8021		1.8045
H16	2.7859	2.8849	4.2413	5.1994	5.1337	4.0974	2.1301	1.1028	2.3946	4.7632	6.2271	6.1313	4.5103	1.8021	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.025	C1	C2	H9	121.551
C1	C6	C5	119.643	C1	C6	H13	118.508
C1	O7	C8	117.854	C2	C1	C6	120.732
C2	C1	O7	124.439	C2	C3	C4	120.787
C2	C3	H10	119.158	C3	C2	H9	119.424
C3	C4	C5	119.454	C3	C4	H11	120.290
C4	C3	H10	120.055	C4	C5	C6	120.359
C4	C5	H12	120.050	C5	C4	H11	120.257
C5	C6	H13	121.848	C6	C1	O7	114.829
C6	C5	H12	119.591	O7	C8	H14	104.581
O7	C8	H15	111.111	O7	C8	H16	111.111
H14	C8	H15	110.070	H14	C8	H16	110.070
H15	C8	H16	109.794

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: QCISD/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	0.386
2	C	-0.231
3	C	-0.192
4	C	-0.214
5	C	-0.187
6	C	-0.217
7	O	-0.765
8	C	-0.138
9	H	0.209
10	H	0.203
11	H	0.200
12	H	0.204
13	H	0.226
14	H	0.193
15	H	0.161
16	H	0.161

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)