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	hartrees
Energy at 0K	-345.970156
Energy at 298.15K	-345.979208
HF Energy	-344.617753
Nuclear repulsion energy	347.528309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3084	2.37
2	A'	3268	3072	8.24
3	A'	3260	3064	6.33
4	A'	3246	3051	5.83
5	A'	3239	3044	1.48
6	A'	3224	3030	14.78
7	A'	3085	2900	37.44
8	A'	1664	1564	69.14
9	A'	1643	1544	15.79
10	A'	1552	1458	1.41
11	A'	1543	1451	114.71
12	A'	1502	1411	31.41
13	A'	1493	1403	0.67
14	A'	1474	1386	8.21
15	A'	1337	1257	1.26
16	A'	1321	1242	205.39
17	A'	1232	1158	6.59
18	A'	1209	1136	8.14
19	A'	1188	1116	0.91
20	A'	1113	1046	17.53
21	A'	1105	1038	29.89
22	A'	1053	990	1.64
23	A'	1010	950	0.46
24	A'	805	756	14.31
25	A'	617	580	0.36
26	A'	559	525	4.47
27	A'	448	421	0.76
28	A'	269	253	2.35
29	A"	3167	2977	26.43
30	A"	1537	1445	6.57
31	A"	1205	1133	0.62
32	A"	971	912	0.32
33	A"	947	890	0.20
34	A"	904	849	6.02
35	A"	847	796	0.04
36	A"	784	737	46.85
37	A"	716	673	19.24
38	A"	533	501	5.24
39	A"	429	404	0.01
40	A"	306	288	0.15
41	A"	224	211	0.54
42	A"	92	87	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.536	0.000
C2	0.924	-0.505	0.000
C3	0.474	-1.823	0.000
C4	-0.882	-2.113	0.000
C5	-1.800	-1.067	0.000
C6	-1.364	0.247	0.000
O7	0.318	1.854	0.000
C8	1.693	2.165	0.000
H9	1.986	-0.309	0.000
H10	1.201	-2.625	0.000
H11	-1.222	-3.140	0.000
H12	-2.863	-1.274	0.000
H13	-2.061	1.075	0.000
H14	1.755	3.250	0.000
H15	2.194	1.777	0.889
H16	2.194	1.777	-0.889

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3923	2.4068	2.7926	2.4106	1.3947	1.3555	2.3492	2.1585	3.3819	3.8740	3.3870	2.1300	3.2321	2.6731	2.6731
C2	1.3923		1.3931	2.4184	2.7818	2.4089	2.4354	2.7787	1.0796	2.1381	3.3983	3.8642	3.3773	3.8460	2.7590	2.7590
C3	2.4068	1.3931		1.3864	2.3968	2.7687	3.6805	4.1707	2.1397	1.0825	2.1470	3.3816	3.8503	5.2328	4.0883	4.0883
C4	2.7926	2.4184	1.3864		1.3925	2.4092	4.1448	4.9936	3.3880	2.1451	1.0814	2.1515	3.3994	5.9769	5.0388	5.0388
C5	2.4106	2.7818	2.3968	1.3925		1.3843	3.6082	4.7590	3.8612	3.3820	2.1523	1.0824	2.1576	5.5928	4.9835	4.9835
C6	1.3947	2.4089	2.7687	2.4092	1.3843		2.3267	3.6091	3.3961	3.8512	3.3899	2.1350	1.0819	4.3304	3.9744	3.9744
O7	1.3555	2.4354	3.6805	4.1448	3.6082	2.3267		1.4092	2.7313	4.5651	5.2260	4.4612	2.5034	2.0037	2.0775	2.0775
C8	2.3492	2.7787	4.1707	4.9936	4.7590	3.6091	1.4092		2.4919	4.8155	6.0532	5.7079	3.9087	1.0866	1.0923	1.0923
H9	2.1585	1.0796	2.1397	3.3880	3.8612	3.3961	2.7313	2.4919		2.4450	4.2781	4.9436	4.2769	3.5669	2.2777	2.2777
H10	3.3819	2.1381	1.0825	2.1451	3.3820	3.8512	4.5651	4.8155	2.4450		2.4774	4.2828	4.9327	5.9012	4.5996	4.5996
H11	3.8740	3.3983	2.1470	1.0814	2.1523	3.3899	5.2260	6.0532	4.2781	2.4774		2.4848	4.2976	7.0497	6.0530	6.0530
H12	3.3870	3.8642	3.3816	2.1515	1.0824	2.1350	4.4612	5.7079	4.9436	4.2828	2.4848		2.4820	6.4649	5.9727	5.9727
H13	2.1300	3.3773	3.8503	3.3994	2.1576	1.0819	2.5034	3.9087	4.2769	4.9327	4.2976	2.4820		4.3926	4.4033	4.4033
H14	3.2321	3.8460	5.2328	5.9769	5.5928	4.3304	2.0037	1.0866	3.5669	5.9012	7.0497	6.4649	4.3926		1.7757	1.7757
H15	2.6731	2.7590	4.0883	5.0388	4.9835	3.9744	2.0775	1.0923	2.2777	4.5996	6.0530	5.9727	4.4033	1.7757		1.7787
H16	2.6731	2.7590	4.0883	5.0388	4.9835	3.9744	2.0775	1.0923	2.2777	4.5996	6.0530	5.9727	4.4033	1.7757	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.557	C1	C2	H9	121.148
C1	C6	C5	120.330	C1	C6	H13	118.096
C1	O7	C8	116.350	C2	C1	C6	119.616
C2	C1	O7	124.828	C2	C3	C4	120.931
C2	C3	H10	118.927	C3	C2	H9	119.295
C3	C4	C5	119.193	C3	C4	H11	120.410
C4	C3	H10	120.142	C4	C5	C6	120.372
C4	C5	H12	120.240	C5	C4	H11	120.398
C5	C6	H13	121.574	C6	C1	O7	115.556
C6	C5	H12	119.388	O7	C8	H14	106.077
O7	C8	H15	111.669	O7	C8	H16	111.669
H14	C8	H15	109.161	H14	C8	H16	109.161
H15	C8	H16	109.020

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	0.464
2	C	-0.299
3	C	-0.135
4	C	-0.177
5	C	-0.135
6	C	-0.222
7	O	-0.473
8	C	-0.204
9	H	0.150
10	H	0.147
11	H	0.142
12	H	0.149
13	H	0.155
14	H	0.159
15	H	0.139
16	H	0.139

<r²>	270.785
(<r²>)^1/2	16.456

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)