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	hartrees
Energy at 0K	-346.613936
Energy at 298.15K	-346.622855
Nuclear repulsion energy	346.849406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3083	7.73
2	A'	3237	3073	10.74
3	A'	3229	3065	24.99
4	A'	3212	3049	13.91
5	A'	3205	3042	2.19
6	A'	3179	3018	24.74
7	A'	3036	2882	50.93
8	A'	1689	1603	82.72
9	A'	1667	1582	13.12
10	A'	1563	1483	80.67
11	A'	1529	1451	43.31
12	A'	1509	1433	1.67
13	A'	1490	1415	4.41
14	A'	1396	1325	14.17
15	A'	1364	1295	39.87
16	A'	1320	1253	209.41
17	A'	1224	1162	8.37
18	A'	1211	1150	0.85
19	A'	1186	1125	2.02
20	A'	1124	1067	7.06
21	A'	1109	1053	48.87
22	A'	1063	1009	1.10
23	A'	1010	959	0.19
24	A'	808	767	14.96
25	A'	618	586	0.36
26	A'	560	531	4.84
27	A'	446	424	0.91
28	A'	265	251	2.79
29	A"	3101	2944	42.66
30	A"	1513	1436	6.33
31	A"	1185	1125	0.68
32	A"	987	937	0.25
33	A"	961	912	0.04
34	A"	895	849	8.05
35	A"	832	790	0.01
36	A"	768	730	61.59
37	A"	703	668	12.53
38	A"	520	494	5.13
39	A"	422	401	0.02
40	A"	276	262	0.38
41	A"	209	199	0.64
42	A"	97	92	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	0.922	-0.513	0.000
C3	0.464	-1.829	0.000
C4	-0.894	-2.113	0.000
C5	-1.808	-1.060	0.000
C6	-1.370	0.253	0.000
O7	0.336	1.850	0.000
C8	1.707	2.171	0.000
H9	1.987	-0.317	0.000
H10	1.189	-2.638	0.000
H11	-1.241	-3.141	0.000
H12	-2.874	-1.264	0.000
H13	-2.066	1.085	0.000
H14	1.762	3.260	0.000
H15	2.212	1.785	0.894
H16	2.212	1.785	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3944	2.4076	2.7933	2.4097	1.3979	1.3586	2.3658	2.1614	3.3866	3.8780	3.3897	2.1382	3.2468	2.6946	2.6946
C2	1.3944		1.3933	2.4200	2.7836	2.4161	2.4342	2.7970	1.0834	2.1416	3.4032	3.8692	3.3881	3.8656	2.7834	2.7834
C3	2.4076	1.3933		1.3875	2.3985	2.7749	3.6811	4.1892	2.1462	1.0857	2.1513	3.3856	3.8592	5.2522	4.1133	4.1133
C4	2.7933	2.4200	1.3875		1.3942	2.4140	4.1493	5.0122	3.3951	2.1475	1.0847	2.1543	3.4061	5.9940	5.0642	5.0642
C5	2.4097	2.7836	2.3985	1.3942		1.3847	3.6142	4.7744	3.8669	3.3862	2.1565	1.0856	2.1606	5.6044	5.0056	5.0056
C6	1.3979	2.4161	2.7749	2.4140	1.3847		2.3360	3.6253	3.4049	3.8606	3.3967	2.1369	1.0845	4.3416	3.9969	3.9969
O7	1.3586	2.4342	3.6811	4.1493	3.6142	2.3360		1.4081	2.7241	4.5679	5.2337	4.4721	2.5206	2.0060	2.0792	2.0792
C8	2.3658	2.7970	4.1892	5.0122	4.7744	3.6253	1.4081		2.5042	4.8373	6.0753	5.7260	3.9260	1.0899	1.0969	1.0969
H9	2.1614	1.0834	2.1462	3.3951	3.8669	3.4049	2.7241	2.5042		2.4546	4.2889	4.9525	4.2886	3.5840	2.2955	2.2955
H10	3.3866	2.1416	1.0857	2.1475	3.3862	3.8606	4.5679	4.8373	2.4546		2.4809	4.2883	4.9447	5.9258	4.6274	4.6274
H11	3.8780	3.4032	2.1513	1.0847	2.1565	3.3967	5.2337	6.0753	4.2889	2.4809		2.4876	4.3055	7.0704	6.0820	6.0820
H12	3.3897	3.8692	3.3856	2.1543	1.0856	2.1369	4.4721	5.7260	4.9525	4.2883	2.4876		2.4843	6.4781	5.9974	5.9974
H13	2.1382	3.3881	3.8592	3.4061	2.1606	1.0845	2.5206	3.9260	4.2886	4.9447	4.3055	2.4843		4.4031	4.4262	4.4262
H14	3.2468	3.8656	5.2522	5.9940	5.6044	4.3416	2.0060	1.0899	3.5840	5.9258	7.0704	6.4781	4.4031		1.7819	1.7819
H15	2.6946	2.7834	4.1133	5.0642	5.0056	3.9969	2.0792	1.0969	2.2955	4.6274	6.0820	5.9974	4.4262	1.7819		1.7873
H16	2.6946	2.7834	4.1133	5.0642	5.0056	3.9969	2.0792	1.0969	2.2955	4.6274	6.0820	5.9974	4.4262	1.7819	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.458	C1	C2	H9	120.946
C1	C6	C5	119.988	C1	C6	H13	118.395
C1	O7	C8	117.531	C2	C1	C6	119.830
C2	C1	O7	124.306	C2	C3	C4	120.977
C2	C3	H10	118.990	C3	C2	H9	119.596
C3	C4	C5	119.137	C3	C4	H11	120.471
C4	C3	H10	120.032	C4	C5	C6	120.610
C4	C5	H12	120.110	C5	C4	H11	120.392
C5	C6	H13	121.617	C6	C1	O7	115.865
C6	C5	H12	119.280	O7	C8	H14	106.143
O7	C8	H15	111.605	O7	C8	H16	111.605
H14	C8	H15	109.144	H14	C8	H16	109.144
H15	C8	H16	109.116

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B1B95/6-31G*

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	0.357
2	C	-0.213
3	C	-0.163
4	C	-0.156
5	C	-0.160
6	C	-0.188
7	O	-0.506
8	C	-0.257
9	H	0.154
10	H	0.153
11	H	0.149
12	H	0.154
13	H	0.162
14	H	0.186
15	H	0.165
16	H	0.165

	x	y	z	Total
	1.298	0.090	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	12.735	1.459	0.000
y	1.459	13.982	0.000
z	0.000	0.000	4.905

<r²>	271.658
(<r²>)^1/2	16.482

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)