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	hartrees
Energy at 0K	-346.355896
Energy at 298.15K	-346.364617
Nuclear repulsion energy	343.358046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3116	5.31
2	A'	3145	3109	12.27
3	A'	3138	3102	19.36
4	A'	3121	3086	11.71
5	A'	3114	3079	2.58
6	A'	3089	3053	17.57
7	A'	2942	2908	61.38
8	A'	1608	1590	74.14
9	A'	1589	1571	19.81
10	A'	1485	1468	85.34
11	A'	1460	1443	33.15
12	A'	1444	1427	8.11
13	A'	1425	1408	5.32
14	A'	1370	1354	12.61
15	A'	1296	1281	0.48
16	A'	1249	1234	214.69
17	A'	1166	1153	10.33
18	A'	1161	1147	10.12
19	A'	1146	1133	2.35
20	A'	1076	1064	10.99
21	A'	1042	1031	48.04
22	A'	1019	1007	3.38
23	A'	978	967	0.40
24	A'	778	769	14.38
25	A'	605	598	0.46
26	A'	543	537	5.70
27	A'	435	430	1.03
28	A'	253	250	2.55
29	A"	3008	2973	38.11
30	A"	1445	1428	8.91
31	A"	1130	1117	0.37
32	A"	945	935	0.07
33	A"	925	914	0.06
34	A"	853	843	5.93
35	A"	793	783	0.30
36	A"	734	725	71.18
37	A"	673	665	22.93
38	A"	499	493	11.08
39	A"	408	403	0.01
40	A"	271	268	0.38
41	A"	204	202	0.18
42	A"	99	98	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.534	0.000
C2	0.934	-0.519	0.000
C3	0.475	-1.849	0.000
C4	-0.896	-2.138	0.000
C5	-1.820	-1.077	0.000
C6	-1.382	0.250	0.000
O7	0.330	1.868	0.000
C8	1.716	2.208	0.000
H9	2.008	-0.321	0.000
H10	1.207	-2.662	0.000
H11	-1.243	-3.175	0.000
H12	-2.895	-1.285	0.000
H13	-2.087	1.086	0.000
H14	1.753	3.306	0.000
H15	2.228	1.823	0.902
H16	2.228	1.823	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4083	2.4297	2.8181	2.4309	1.4105	1.3741	2.3972	2.1830	3.4169	3.9118	3.4194	2.1591	3.2800	2.7275	2.7275
C2	1.4083		1.4063	2.4430	2.8105	2.4404	2.4630	2.8374	1.0921	2.1601	3.4340	3.9051	3.4216	3.9125	2.8243	2.8243
C3	2.4297	1.4063		1.4007	2.4213	2.8019	3.7196	4.2423	2.1644	1.0948	2.1703	3.4164	3.8954	5.3111	4.1679	4.1679
C4	2.8181	2.4430	1.4007		1.4071	2.4368	4.1892	5.0703	3.4254	2.1673	1.0937	2.1732	3.4365	6.0544	5.1246	5.1246
C5	2.4309	2.8105	2.4213	1.4071		1.3977	3.6464	4.8267	3.9025	3.4174	2.1758	1.0946	2.1789	5.6554	5.0609	5.0609
C6	1.4105	2.4404	2.8019	2.4368	1.3977		2.3551	3.6645	3.4378	3.8966	3.4277	2.1561	1.0937	4.3781	4.0394	4.0394
O7	1.3741	2.4630	3.7196	4.1892	3.6464	2.3551		1.4274	2.7589	4.6147	5.2825	4.5105	2.5408	2.0236	2.1021	2.1021
C8	2.3972	2.8374	4.2423	5.0703	4.8267	3.6645	1.4274		2.5462	4.8969	6.1426	5.7850	3.9658	1.0989	1.1064	1.1064
H9	2.1830	1.0921	2.1644	3.4254	3.9025	3.4378	2.7589	2.5462		2.4743	4.3261	4.9972	4.3307	3.6366	2.3372	2.3372
H10	3.4169	2.1601	1.0948	2.1673	3.4174	3.8966	4.6147	4.8969	2.4743		2.5033	4.3269	4.9900	5.9936	4.6881	4.6881
H11	3.9118	3.4340	2.1703	1.0937	2.1758	3.4277	5.2825	6.1426	4.3261	2.5033		2.5094	4.3431	7.1402	6.1517	6.1517
H12	3.4194	3.9051	3.4164	2.1732	1.0946	2.1561	4.5105	5.7850	4.9972	4.3269	2.5094		2.5048	6.5339	6.0598	6.0598
H13	2.1591	3.4216	3.8954	3.4365	2.1789	1.0937	2.5408	3.9658	4.3307	4.9900	4.3431	2.5048		4.4367	4.4699	4.4699
H14	3.2800	3.9125	5.3111	6.0544	5.6554	4.3781	2.0236	1.0989	3.6366	5.9936	7.1402	6.5339	4.4367		1.7995	1.7995
H15	2.7275	2.8243	4.1679	5.1246	5.0609	4.0394	2.1021	1.1064	2.3372	4.6881	6.1517	6.0598	4.4699	1.7995		1.8049
H16	2.7275	2.8243	4.1679	5.1246	5.0609	4.0394	2.1021	1.1064	2.3372	4.6881	6.1517	6.0598	4.4699	1.7995	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.361	C1	C2	H9	121.108
C1	C6	C5	119.915	C1	C6	H13	118.581
C1	O7	C8	117.659	C2	C1	C6	119.944
C2	C1	O7	124.553	C2	C3	C4	120.988
C2	C3	H10	118.938	C3	C2	H9	119.530
C3	C4	C5	119.161	C3	C4	H11	120.433
C4	C3	H10	120.074	C4	C5	C6	120.631
C4	C5	H12	120.085	C5	C4	H11	120.406
C5	C6	H13	121.505	C6	C1	O7	115.504
C6	C5	H12	119.284	O7	C8	H14	105.717
O7	C8	H15	111.491	O7	C8	H16	111.491
H14	C8	H15	109.374	H14	C8	H16	109.374
H15	C8	H16	109.311

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/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	-0.345
2	C	0.539
3	C	-0.549
4	C	-0.063
5	C	-0.218
6	C	-0.071
7	O	-0.271
8	C	-0.220
9	H	0.131
10	H	0.140
11	H	0.137
12	H	0.142
13	H	0.146
14	H	0.171
15	H	0.166
16	H	0.166

	x	y	z	Total
	1.382	0.209	0.000	1.398
CHELPG
AIM
ESP

	x	y	z
x	14.828	1.621	0.000
y	1.621	16.287	0.000
z	0.000	0.000	8.066

<r²>	277.826
(<r²>)^1/2	16.668

All results from a given calculation for C6H5OCH3 (Anisole)

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

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)