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	hartrees
Energy at 0K	-346.353176
Energy at 298.15K	-346.361940
Nuclear repulsion energy	343.321678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3129	4.29
2	A'	3140	3122	13.77
3	A'	3133	3115	17.50
4	A'	3116	3098	10.44
5	A'	3109	3091	2.82
6	A'	3077	3059	17.41
7	A'	2926	2909	59.71
8	A'	1617	1607	69.02
9	A'	1595	1585	17.63
10	A'	1482	1474	91.63
11	A'	1444	1435	2.52
12	A'	1423	1415	36.75
13	A'	1404	1396	6.38
14	A'	1378	1370	12.40
15	A'	1280	1272	0.17
16	A'	1253	1246	205.71
17	A'	1155	1148	2.20
18	A'	1147	1140	13.19
19	A'	1131	1124	1.91
20	A'	1069	1063	11.39
21	A'	1049	1043	48.23
22	A'	1020	1014	1.42
23	A'	977	971	0.24
24	A'	781	776	13.04
25	A'	603	600	0.42
26	A'	543	540	4.78
27	A'	435	432	1.00
28	A'	251	249	1.90
29	A"	2994	2977	39.12
30	A"	1408	1400	6.12
31	A"	1117	1111	0.34
32	A"	957	951	0.19
33	A"	934	928	0.01
34	A"	864	859	5.89
35	A"	798	793	0.02
36	A"	744	739	41.53
37	A"	684	681	18.48
38	A"	504	501	6.78
39	A"	410	408	0.01
40	A"	271	270	0.41
41	A"	205	203	0.18
42	A"	100	99	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	0.937	-0.515	0.000
C3	0.482	-1.846	0.000
C4	-0.887	-2.141	0.000
C5	-1.816	-1.084	0.000
C6	-1.381	0.245	0.000
O7	0.321	1.870	0.000
C8	1.702	2.211	0.000
H9	2.015	-0.312	0.000
H10	1.221	-2.661	0.000
H11	-1.232	-3.184	0.000
H12	-2.895	-1.297	0.000
H13	-2.091	1.084	0.000
H14	1.742	3.316	0.000
H15	2.225	1.827	0.905
H16	2.225	1.827	-0.905

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4092	2.4317	2.8214	2.4342	1.4118	1.3705	2.3871	2.1872	3.4237	3.9206	3.4275	2.1611	3.2793	2.7261	2.7261
C2	1.4092		1.4060	2.4430	2.8105	2.4391	2.4635	2.8318	1.0978	2.1643	3.4392	3.9107	3.4240	3.9148	2.8223	2.8223
C3	2.4317	1.4060		1.4007	2.4211	2.8003	3.7194	4.2364	2.1687	1.1003	2.1751	3.4216	3.8993	5.3132	4.1649	4.1649
C4	2.8214	2.4430	1.4007		1.4071	2.4360	4.1887	5.0639	3.4306	2.1718	1.0992	2.1780	3.4421	6.0570	5.1232	5.1232
C5	2.4342	2.8105	2.4211	1.4071		1.3976	3.6454	4.8199	3.9081	3.4224	2.1802	1.1002	2.1850	5.6581	5.0613	5.0613
C6	1.4118	2.4391	2.8003	2.4360	1.3976		2.3534	3.6570	3.4418	3.9006	3.4322	2.1608	1.0993	4.3803	4.0404	4.0404
O7	1.3705	2.4635	3.7194	4.1887	3.6454	2.3534		1.4228	2.7628	4.6194	5.2876	4.5137	2.5366	2.0274	2.1084	2.1084
C8	2.3871	2.8318	4.2364	5.0639	4.8199	3.6570	1.4228		2.5425	4.8955	6.1418	5.7830	3.9570	1.1054	1.1133	1.1133
H9	2.1872	1.0978	2.1687	3.4306	3.9081	3.4418	2.7628	2.5425		2.4792	4.3356	5.0084	4.3372	3.6381	2.3322	2.3322
H10	3.4237	2.1643	1.1003	2.1718	3.4224	3.9006	4.6194	4.8955	2.4792		2.5090	4.3366	4.9995	5.9991	4.6868	4.6868
H11	3.9206	3.4392	2.1751	1.0992	2.1802	3.4322	5.2876	6.1418	4.3356	2.5090		2.5153	4.3539	7.1483	6.1550	6.1550
H12	3.4275	3.9107	3.4216	2.1780	1.1002	2.1608	4.5137	5.7830	5.0084	4.3366	2.5153		2.5133	6.5409	6.0657	6.0657
H13	2.1611	3.4240	3.8993	3.4421	2.1850	1.0993	2.5366	3.9570	4.3372	4.9995	4.3539	2.5133		4.4355	4.4717	4.4717
H14	3.2793	3.9148	5.3132	6.0570	5.6581	4.3803	2.0274	1.1054	3.6381	5.9991	7.1483	6.5409	4.4355		1.8077	1.8077
H15	2.7261	2.8223	4.1649	5.1232	5.0613	4.0404	2.1084	1.1133	2.3322	4.6868	6.1550	6.0657	4.4717	1.8077		1.8100
H16	2.7261	2.8223	4.1649	5.1232	5.0613	4.0404	2.1084	1.1133	2.3322	4.6868	6.1550	6.0657	4.4717	1.8077	1.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.485	C1	C2	H9	120.990
C1	C6	C5	120.099	C1	C6	H13	118.241
C1	O7	C8	117.411	C2	C1	C6	119.681
C2	C1	O7	124.801	C2	C3	C4	121.011
C2	C3	H10	118.927	C3	C2	H9	119.525
C3	C4	C5	119.144	C3	C4	H11	120.452
C4	C3	H10	120.063	C4	C5	C6	120.580
C4	C5	H12	120.108	C5	C4	H11	120.404
C5	C6	H13	121.660	C6	C1	O7	115.518
C6	C5	H12	119.312	O7	C8	H14	105.945
O7	C8	H15	111.899	O7	C8	H16	111.899
H14	C8	H15	109.126	H14	C8	H16	109.126
H15	C8	H16	108.758

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/cc-pVDZ

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	0.108
2	C	-0.037
3	C	0.021
4	C	0.015
5	C	0.030
6	C	0.015
7	O	-0.239
8	C	0.064
9	H	-0.023
10	H	-0.021
11	H	-0.025
12	H	-0.020
13	H	-0.020
14	H	0.048
15	H	0.042
16	H	0.042

	x	y	z	Total
	1.294	0.392	0.000	1.352
CHELPG
AIM
ESP

<r²>	277.242
(<r²>)^1/2	16.651

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)