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	hartrees
Energy at 0K	-346.765912
Energy at 298.15K	-346.774917
HF Energy	-346.765912
Nuclear repulsion energy	347.262650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3101	5.02
2	A'	3235	3089	5.52
3	A'	3226	3081	19.69
4	A'	3213	3068	9.35
5	A'	3204	3059	1.15
6	A'	3170	3028	21.91
7	A'	3029	2892	48.22
8	A'	1681	1605	87.89
9	A'	1661	1586	18.47
10	A'	1558	1488	94.40
11	A'	1519	1450	44.59
12	A'	1506	1438	4.63
13	A'	1488	1421	0.50
14	A'	1378	1316	3.23
15	A'	1346	1286	90.61
16	A'	1304	1246	171.36
17	A'	1230	1174	13.72
18	A'	1213	1158	0.84
19	A'	1190	1136	3.99
20	A'	1124	1074	11.41
21	A'	1102	1052	52.64
22	A'	1061	1013	1.79
23	A'	1022	976	1.02
24	A'	814	777	15.93
25	A'	635	607	0.50
26	A'	571	545	6.03
27	A'	458	437	0.90
28	A'	277	265	3.01
29	A"	3093	2954	37.93
30	A"	1497	1429	8.90
31	A"	1187	1134	0.53
32	A"	981	937	0.35
33	A"	972	929	0.06
34	A"	894	854	5.69
35	A"	834	797	0.01
36	A"	758	724	90.19
37	A"	661	632	7.75
38	A"	517	494	10.12
39	A"	424	404	0.02
40	A"	277	265	0.28
41	A"	211	201	0.28
42	A"	93	89	4.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.525	0.000
C2	0.923	-0.514	0.000
C3	0.469	-1.829	0.000
C4	-0.883	-2.115	0.000
C5	-1.798	-1.069	0.000
C6	-1.364	0.242	0.000
O7	0.325	1.847	0.000
C8	1.695	2.195	0.000
H9	1.986	-0.322	0.000
H10	1.193	-2.633	0.000
H11	-1.226	-3.142	0.000
H12	-2.861	-1.276	0.000
H13	-2.064	1.068	0.000
H14	1.730	3.282	0.000
H15	2.201	1.817	0.893
H16	2.201	1.817	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3899	2.4001	2.7844	2.4028	1.3935	1.3610	2.3794	2.1589	3.3765	3.8666	3.3809	2.1339	3.2550	2.7043	2.7043
C2	1.3899		1.3904	2.4135	2.7766	2.4089	2.4356	2.8177	1.0803	2.1363	3.3940	3.8595	3.3796	3.8817	2.8055	2.8055
C3	2.4001	1.3904		1.3823	2.3909	2.7656	3.6783	4.2067	2.1378	1.0829	2.1438	3.3751	3.8474	5.2644	4.1345	4.1345
C4	2.7844	2.4135	1.3823		1.3901	2.4060	4.1424	5.0230	3.3833	2.1404	1.0821	2.1481	3.3949	5.9972	5.0775	5.0775
C5	2.4028	2.7766	2.3909	1.3901		1.3805	3.6065	4.7805	3.8567	3.3760	2.1509	1.0829	2.1527	5.6017	5.0123	5.0123
C6	1.3935	2.4089	2.7656	2.4060	1.3805		2.3301	3.6296	3.3973	3.8485	3.3868	2.1319	1.0820	4.3382	3.9993	3.9993
O7	1.3610	2.4356	3.6783	4.1424	3.6065	2.3301		1.4133	2.7316	4.5636	5.2242	4.4615	2.5127	2.0088	2.0782	2.0782
C8	2.3794	2.8177	4.2067	5.0230	4.7805	3.6296	1.4133		2.5344	4.8549	6.0841	5.7277	3.9240	1.0875	1.0942	1.0942
H9	2.1589	1.0803	2.1378	3.3833	3.8567	3.3973	2.7316	2.5344		2.4433	4.2736	4.9396	4.2813	3.6136	2.3286	2.3286
H10	3.3765	2.1363	1.0829	2.1404	3.3760	3.8485	4.5636	4.8549	2.4433		2.4719	4.2752	4.9302	5.9401	4.6502	4.6502
H11	3.8666	3.3940	2.1438	1.0821	2.1509	3.3868	5.2242	6.0841	4.2736	2.4719		2.4807	4.2922	7.0717	6.0941	6.0941
H12	3.3809	3.8595	3.3751	2.1481	1.0829	2.1319	4.4615	5.7277	4.9396	4.2752	2.4807		2.4760	6.4699	5.9997	5.9997
H13	2.1339	3.3796	3.8474	3.3949	2.1527	1.0820	2.5127	3.9240	4.2813	4.9302	4.2922	2.4760		4.3930	4.4217	4.4217
H14	3.2550	3.8817	5.2644	5.9972	5.6017	4.3382	2.0088	1.0875	3.6136	5.9401	7.0717	6.4699	4.3930		1.7792	1.7792
H15	2.7043	2.8055	4.1345	5.0775	5.0123	3.9993	2.0782	1.0942	2.3286	4.6502	6.0941	5.9997	4.4217	1.7792		1.7862
H16	2.7043	2.8055	4.1345	5.0775	5.0123	3.9993	2.0782	1.0942	2.3286	4.6502	6.0941	5.9997	4.4217	1.7792	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.364	C1	C2	H9	121.337
C1	C6	C5	120.031	C1	C6	H13	118.543
C1	O7	C8	118.102	C2	C1	C6	119.864
C2	C1	O7	124.596	C2	C3	C4	121.021
C2	C3	H10	118.954	C3	C2	H9	119.299
C3	C4	C5	119.175	C3	C4	H11	120.413
C4	C3	H10	120.025	C4	C5	C6	120.545
C4	C5	H12	120.080	C5	C4	H11	120.412
C5	C6	H13	121.426	C6	C1	O7	115.539
C6	C5	H12	119.375	O7	C8	H14	106.153
O7	C8	H15	111.318	O7	C8	H16	111.318
H14	C8	H15	109.280	H14	C8	H16	109.280
H15	C8	H16	109.414

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: wB97X-D/TZVP

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	0.154
2	C	-0.212
3	C	-0.132
4	C	-0.144
5	C	-0.101
6	C	-0.207
7	O	-0.188
8	C	-0.236
9	H	0.160
10	H	0.121
11	H	0.124
12	H	0.123
13	H	0.140
14	H	0.146
15	H	0.125
16	H	0.125

	x	y	z	Total
	1.358	0.057	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	13.606	1.353	0.000
y	1.353	14.814	0.000
z	0.000	0.000	7.365

<r²>	272.024
(<r²>)^1/2	16.493

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)