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	hartrees
Energy at 0K	-346.638419
Energy at 298.15K	-346.647347
Nuclear repulsion energy	345.930333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3093	6.39
2	A'	3227	3087	12.04
3	A'	3219	3079	26.44
4	A'	3202	3063	14.00
5	A'	3194	3056	2.09
6	A'	3169	3032	24.63
7	A'	3029	2898	53.33
8	A'	1679	1606	76.10
9	A'	1657	1585	17.54
10	A'	1554	1487	82.60
11	A'	1532	1466	41.09
12	A'	1506	1441	5.69
13	A'	1494	1430	12.67
14	A'	1391	1331	25.71
15	A'	1350	1292	6.13
16	A'	1313	1256	216.11
17	A'	1218	1166	4.83
18	A'	1207	1154	10.66
19	A'	1188	1137	1.84
20	A'	1116	1068	13.30
21	A'	1099	1052	42.63
22	A'	1057	1011	1.70
23	A'	1012	968	0.32
24	A'	808	773	14.44
25	A'	626	599	0.38
26	A'	561	536	5.56
27	A'	449	429	0.91
28	A'	260	248	2.52
29	A"	3094	2960	43.50
30	A"	1519	1453	6.36
31	A"	1185	1134	0.46
32	A"	984	941	0.27
33	A"	959	917	0.06
34	A"	893	854	8.54
35	A"	830	794	0.02
36	A"	767	734	63.77
37	A"	703	673	14.16
38	A"	521	499	5.58
39	A"	423	405	0.01
40	A"	283	271	0.50
41	A"	215	206	0.43
42	A"	96	92	4.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	0.929	-0.513	0.000
C3	0.477	-1.835	0.000
C4	-0.883	-2.126	0.000
C5	-1.804	-1.075	0.000
C6	-1.371	0.244	0.000
O7	0.324	1.854	0.000
C8	1.693	2.200	0.000
H9	1.995	-0.313	0.000
H10	1.206	-2.641	0.000
H11	-1.225	-3.157	0.000
H12	-2.871	-1.285	0.000
H13	-2.074	1.072	0.000
H14	1.727	3.291	0.000
H15	2.207	1.823	0.895
H16	2.207	1.823	-0.895

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3980	2.4138	2.8006	2.4160	1.4014	1.3611	2.3762	2.1667	3.3941	3.8870	3.3978	2.1432	3.2552	2.7085	2.7085
C2	1.3980		1.3968	2.4259	2.7903	2.4216	2.4426	2.8181	1.0849	2.1457	3.4104	3.8776	3.3955	3.8868	2.8087	2.8087
C3	2.4138	1.3968		1.3907	2.4041	2.7811	3.6913	4.2134	2.1495	1.0874	2.1553	3.3925	3.8670	5.2758	4.1435	4.1435
C4	2.8006	2.4259	1.3907		1.3975	2.4194	4.1587	5.0343	3.4016	2.1521	1.0864	2.1584	3.4125	6.0130	5.0930	5.0930
C5	2.4160	2.7903	2.4041	1.3975		1.3879	3.6205	4.7907	3.8751	3.3936	2.1611	1.0873	2.1639	5.6155	5.0283	5.0283
C6	1.4014	2.4216	2.7811	2.4194	1.3879		2.3382	3.6350	3.4123	3.8685	3.4039	2.1417	1.0861	4.3460	4.0119	4.0119
O7	1.3611	2.4426	3.6913	4.1587	3.6205	2.3382		1.4113	2.7362	4.5800	5.2448	4.4792	2.5224	2.0086	2.0843	2.0843
C8	2.3762	2.8181	4.2134	5.0343	4.7907	3.6350	1.4113		2.5309	4.8646	6.0998	5.7420	3.9317	1.0918	1.0986	1.0986
H9	2.1667	1.0849	2.1495	3.4016	3.8751	3.4123	2.7362	2.5309		2.4574	4.2964	4.9624	4.2984	3.6139	2.3253	2.3253
H10	3.3941	2.1457	1.0874	2.1521	3.3936	3.8685	4.5800	4.8646	2.4574		2.4860	4.2969	4.9543	5.9543	4.6607	4.6607
H11	3.8870	3.4104	2.1553	1.0864	2.1611	3.4039	5.2448	6.0998	4.2964	2.4860		2.4924	4.3134	7.0918	6.1136	6.1136
H12	3.3978	3.8776	3.3925	2.1584	1.0873	2.1417	4.4792	5.7420	4.9624	4.2969	2.4924		2.4884	6.4875	6.0202	6.0202
H13	2.1432	3.3955	3.8670	3.4125	2.1639	1.0861	2.5224	3.9317	4.2984	4.9543	4.3134	2.4884		4.4016	4.4370	4.4370
H14	3.2552	3.8868	5.2758	6.0130	5.6155	4.3460	2.0086	1.0918	3.6139	5.9543	7.0918	6.4875	4.4016		1.7848	1.7848
H15	2.7085	2.8087	4.1435	5.0930	5.0283	4.0119	2.0843	1.0986	2.3253	4.6607	6.1136	6.0202	4.4370	1.7848		1.7895
H16	2.7085	2.8087	4.1435	5.0930	5.0283	4.0119	2.0843	1.0986	2.3253	4.6607	6.1136	6.0202	4.4370	1.7848	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.472	C1	C2	H9	121.024
C1	C6	C5	120.035	C1	C6	H13	118.442
C1	O7	C8	117.975	C2	C1	C6	119.777
C2	C1	O7	124.578	C2	C3	C4	120.985
C2	C3	H10	118.951	C3	C2	H9	119.505
C3	C4	C5	119.140	C3	C4	H11	120.450
C4	C3	H10	120.064	C4	C5	C6	120.592
C4	C5	H12	120.083	C5	C4	H11	120.410
C5	C6	H13	121.522	C6	C1	O7	115.645
C6	C5	H12	119.325	O7	C8	H14	106.023
O7	C8	H15	111.685	O7	C8	H16	111.685
H14	C8	H15	109.146	H14	C8	H16	109.146
H15	C8	H16	109.069

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3PW91/6-31G*

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	0.373
2	C	-0.228
3	C	-0.170
4	C	-0.168
5	C	-0.167
6	C	-0.205
7	O	-0.507
8	C	-0.280
9	H	0.163
10	H	0.161
11	H	0.158
12	H	0.162
13	H	0.172
14	H	0.193
15	H	0.172
16	H	0.172

	x	y	z	Total
	1.320	0.129	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	12.785	1.466	0.000
y	1.466	14.097	0.000
z	0.000	0.000	4.922

<r²>	273.214
(<r²>)^1/2	16.529

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)