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	hartrees
Energy at 0K	-346.634147
Energy at 298.15K	-346.642862
Nuclear repulsion energy	342.443937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3116	9.71
2	A'	3129	3105	13.50
3	A'	3121	3097	32.24
4	A'	3104	3080	17.63
5	A'	3096	3073	2.45
6	A'	3068	3044	26.15
7	A'	2934	2911	58.78
8	A'	1598	1586	57.20
9	A'	1578	1566	17.09
10	A'	1494	1483	37.75
11	A'	1479	1467	47.44
12	A'	1454	1442	4.77
13	A'	1444	1432	14.15
14	A'	1339	1329	13.06
15	A'	1309	1299	4.61
16	A'	1234	1224	214.67
17	A'	1174	1165	12.40
18	A'	1170	1161	13.51
19	A'	1155	1146	4.22
20	A'	1078	1070	6.55
21	A'	1027	1019	35.22
22	A'	1009	1002	22.85
23	A'	981	973	1.29
24	A'	773	767	12.61
25	A'	612	607	0.36
26	A'	544	540	5.86
27	A'	434	431	0.95
28	A'	251	249	2.14
29	A"	2989	2966	47.62
30	A"	1463	1452	4.17
31	A"	1139	1130	0.41
32	A"	945	937	0.19
33	A"	919	912	0.02
34	A"	856	850	5.38
35	A"	800	794	0.01
36	A"	740	734	47.63
37	A"	679	674	7.76
38	A"	503	500	3.46
39	A"	411	408	0.01
40	A"	269	267	0.60
41	A"	205	203	0.33
42	A"	95	94	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.937	-0.523	0.000
C3	0.477	-1.855	0.000
C4	-0.895	-2.145	0.000
C5	-1.823	-1.084	0.000
C6	-1.384	0.245	0.000
O7	0.326	1.875	0.000
C8	1.718	2.226	0.000
H9	2.008	-0.323	0.000
H10	1.209	-2.667	0.000
H11	-1.241	-3.181	0.000
H12	-2.896	-1.294	0.000
H13	-2.089	1.080	0.000
H14	1.749	3.324	0.000
H15	2.236	1.847	0.899
H16	2.236	1.847	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4107	2.4335	2.8222	2.4357	1.4134	1.3823	2.4131	2.1827	3.4197	3.9147	3.4232	2.1594	3.2944	2.7457	2.7457
C2	1.4107		1.4083	2.4464	2.8157	2.4448	2.4749	2.8583	1.0903	2.1611	3.4360	3.9091	3.4239	3.9318	2.8487	2.8487
C3	2.4335	1.4083		1.4029	2.4257	2.8063	3.7327	4.2651	2.1656	1.0935	2.1709	3.4194	3.8982	5.3321	4.1955	4.1955
C4	2.8222	2.4464	1.4029		1.4092	2.4398	4.2012	5.0926	3.4278	2.1682	1.0925	2.1740	3.4385	6.0741	5.1524	5.1524
C5	2.4357	2.8157	2.4257	1.4092		1.3999	3.6567	4.8470	3.9059	3.4203	2.1763	1.0934	2.1802	5.6729	5.0865	5.0865
C6	1.4134	2.4448	2.8063	2.4398	1.3999		2.3621	3.6806	3.4399	3.8999	3.4296	2.1574	1.0921	4.3920	4.0595	4.0595
O7	1.3823	2.4749	3.7327	4.2012	3.6567	2.3621		1.4359	2.7681	4.6273	5.2934	4.5189	2.5420	2.0306	2.1117	2.1117
C8	2.4131	2.8583	4.2651	5.0926	4.8470	3.6806	1.4359		2.5655	4.9196	6.1640	5.8032	3.9756	1.0981	1.1051	1.1051
H9	2.1827	1.0903	2.1656	3.4278	3.9059	3.4399	2.7681	2.5655		2.4766	4.3276	4.9993	4.3306	3.6559	2.3598	2.3598
H10	3.4197	2.1611	1.0935	2.1682	3.4203	3.8999	4.6273	4.9196	2.4766		2.5036	4.3286	4.9916	6.0151	4.7158	4.7158
H11	3.9147	3.4360	2.1709	1.0925	2.1763	3.4296	5.2934	6.1640	4.3276	2.5036		2.5099	4.3445	7.1590	6.1790	6.1790
H12	3.4232	3.9091	3.4194	2.1740	1.0934	2.1574	4.5189	5.8032	4.9993	4.3286	2.5099		2.5072	6.5492	6.0835	6.0835
H13	2.1594	3.4239	3.8982	3.4385	2.1802	1.0921	2.5420	3.9756	4.3306	4.9916	4.3445	2.5072		4.4452	4.4834	4.4834
H14	3.2944	3.9318	5.3321	6.0741	5.6729	4.3920	2.0306	1.0981	3.6559	6.0151	7.1590	6.5492	4.4452		1.7967	1.7967
H15	2.7457	2.8487	4.1955	5.1524	5.0865	4.0595	2.1117	1.1051	2.3598	4.7158	6.1790	6.0835	4.4834	1.7967		1.7990
H16	2.7457	2.8487	4.1955	5.1524	5.0865	4.0595	2.1117	1.1051	2.3598	4.7158	6.1790	6.0835	4.4834	1.7967	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.368	C1	C2	H9	121.013
C1	C6	C5	119.937	C1	C6	H13	118.495
C1	O7	C8	117.783	C2	C1	C6	119.919
C2	C1	O7	124.769	C2	C3	C4	120.974
C2	C3	H10	118.961	C3	C2	H9	119.619
C3	C4	C5	119.221	C3	C4	H11	120.400
C4	C3	H10	120.065	C4	C5	C6	120.581
C4	C5	H12	120.095	C5	C4	H11	120.379
C5	C6	H13	121.569	C6	C1	O7	115.313
C6	C5	H12	119.323	O7	C8	H14	105.746
O7	C8	H15	111.753	O7	C8	H16	111.753
H14	C8	H15	109.271	H14	C8	H16	109.271
H15	C8	H16	108.964

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: BLYP/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	0.334
2	C	-0.105
3	C	-0.072
4	C	-0.060
5	C	-0.064
6	C	-0.087
7	O	-0.480
8	C	-0.062
9	H	0.055
10	H	0.056
11	H	0.052
12	H	0.057
13	H	0.062
14	H	0.110
15	H	0.102
16	H	0.102

	x	y	z	Total
	1.308	0.229	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	13.451	1.694	0.000
y	1.694	14.896	0.000
z	0.000	0.000	5.027

<r²>	278.800
(<r²>)^1/2	16.697

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)