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	hartrees
Energy at 0K	-345.767773
Energy at 298.15K	-345.776391
HF Energy	-344.604964
Nuclear repulsion energy	345.306834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3104	6.23
2	A'	3281	3091	10.33
3	A'	3273	3084	21.10
4	A'	3257	3069	11.79
5	A'	3249	3062	1.33
6	A'	3233	3046	23.86
7	A'	3093	2915	48.27
8	A'	1706	1607	70.61
9	A'	1688	1590	16.52
10	A'	1576	1485	75.48
11	A'	1562	1472	36.08
12	A'	1528	1440	4.91
13	A'	1520	1432	7.35
14	A'	1384	1304	10.25
15	A'	1355	1277	103.01
16	A'	1308	1232	144.17
17	A'	1235	1164	5.67
18	A'	1226	1155	7.61
19	A'	1199	1130	2.50
20	A'	1129	1064	11.39
21	A'	1107	1043	41.52
22	A'	1066	1004	2.94
23	A'	1027	968	0.70
24	A'	810	763	17.78
25	A'	633	596	0.37
26	A'	565	532	5.82
27	A'	450	424	0.63
28	A'	265	250	2.75
29	A"	3169	2986	39.37
30	A"	1541	1452	5.76
31	A"	1197	1128	2.32
32	A"	923	870	0.01
33	A"	909	857	0.87
34	A"	850	801	0.90
35	A"	817	770	0.63
36	A"	734	692	110.00
37	A"	502	473	4.69
38	A"	422	398	2.93
39	A"	393	370	0.09
40	A"	267	252	0.21
41	A"	200	189	0.11
42	A"	64	60	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.930	-0.514	0.000
C3	0.475	-1.840	0.000
C4	-0.887	-2.129	0.000
C5	-1.810	-1.075	0.000
C6	-1.374	0.245	0.000
O7	0.324	1.862	0.000
C8	1.704	2.201	0.000
H9	1.993	-0.319	0.000
H10	1.200	-2.643	0.000
H11	-1.228	-3.155	0.000
H12	-2.872	-1.284	0.000
H13	-2.072	1.072	0.000
H14	1.739	3.287	0.000
H15	2.205	1.820	0.893
H16	2.205	1.820	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3966	2.4146	2.8008	2.4175	1.4023	1.3729	2.3886	2.1652	3.3907	3.8826	3.3959	2.1418	3.2615	2.7074	2.7074
C2	1.3966		1.4020	2.4312	2.7973	2.4258	2.4517	2.8232	1.0798	2.1467	3.4114	3.8799	3.3949	3.8858	2.8051	2.8051
C3	2.4146	1.4020		1.3917	2.4093	2.7861	3.7045	4.2239	2.1484	1.0827	2.1519	3.3927	3.8676	5.2802	4.1455	4.1455
C4	2.8008	2.4312	1.3917		1.4014	2.4235	4.1705	5.0462	3.4007	2.1493	1.0818	2.1579	3.4127	6.0188	5.0942	5.0942
C5	2.4175	2.7973	2.4093	1.4014		1.3902	3.6303	4.8046	3.8769	3.3943	2.1605	1.0826	2.1622	5.6232	5.0299	5.0299
C6	1.4023	2.4258	2.7861	2.4235	1.3902		2.3445	3.6469	3.4131	3.8688	3.4037	2.1411	1.0817	4.3521	4.0107	4.0107
O7	1.3729	2.4517	3.7045	4.1705	3.6303	2.3445		1.4211	2.7459	4.5896	5.2520	4.4849	2.5230	2.0080	2.0825	2.0825
C8	2.3886	2.8232	4.2239	5.0462	4.8046	3.6469	1.4211		2.5371	4.8709	6.1069	5.7526	3.9413	1.0862	1.0924	1.0924
H9	2.1652	1.0798	2.1484	3.4007	3.8769	3.4131	2.7459	2.5371		2.4555	4.2915	4.9595	4.2956	3.6152	2.3278	2.3278
H10	3.3907	2.1467	1.0827	2.1493	3.3943	3.8688	4.5896	4.8709	2.4555		2.4816	4.2932	4.9502	5.9549	4.6615	4.6615
H11	3.8826	3.4114	2.1519	1.0818	2.1605	3.4037	5.2520	6.1069	4.2915	2.4816		2.4911	4.3103	7.0928	6.1107	6.1107
H12	3.3959	3.8799	3.3927	2.1579	1.0826	2.1411	4.4849	5.7526	4.9595	4.2932	2.4911		2.4878	6.4928	6.0177	6.0177
H13	2.1418	3.3949	3.8676	3.4127	2.1622	1.0817	2.5230	3.9413	4.2956	4.9502	4.3103	2.4878		4.4078	4.4328	4.4328
H14	3.2615	3.8858	5.2802	6.0188	5.6232	4.3521	2.0080	1.0862	3.6152	5.9549	7.0928	6.4928	4.4078		1.7795	1.7795
H15	2.7074	2.8051	4.1455	5.0942	5.0299	4.0107	2.0825	1.0924	2.3278	4.6615	6.1107	6.0177	4.4328	1.7795		1.7853
H16	2.7074	2.8051	4.1455	5.0942	5.0299	4.0107	2.0825	1.0924	2.3278	4.6615	6.1107	6.0177	4.4328	1.7795	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.256	C1	C2	H9	121.399
C1	C6	C5	119.925	C1	C6	H13	118.562
C1	O7	C8	117.489	C2	C1	C6	120.148
C2	C1	O7	124.559	C2	C3	C4	120.966
C2	C3	H10	118.963	C3	C2	H9	119.345
C3	C4	C5	119.221	C3	C4	H11	120.394
C4	C3	H10	120.071	C4	C5	C6	120.485
C4	C5	H12	120.075	C5	C4	H11	120.386
C5	C6	H13	121.513	C6	C1	O7	115.293
C6	C5	H12	119.440	O7	C8	H14	105.648
O7	C8	H15	111.222	O7	C8	H16	111.222
H14	C8	H15	109.531	H14	C8	H16	109.531
H15	C8	H16	109.602

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: CCD/6-31+G**

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	-0.452
2	C	0.327
3	C	-0.342
4	C	-0.160
5	C	-0.203
6	C	0.116
7	O	-0.467
8	C	-0.054
9	H	0.167
10	H	0.168
11	H	0.167
12	H	0.171
13	H	0.180
14	H	0.139
15	H	0.122
16	H	0.122

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)