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	hartrees
Energy at 0K	-346.250529
Energy at 298.15K	-346.259324
Nuclear repulsion energy	341.447447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3126	1.50
2	A'	3165	3122	18.32
3	A'	3155	3112	30.47
4	A'	3137	3093	14.74
5	A'	3128	3085	1.81
6	A'	3119	3076	18.61
7	A'	2959	2918	50.72
8	A'	1620	1597	53.18
9	A'	1601	1579	18.01
10	A'	1510	1489	26.48
11	A'	1497	1476	74.67
12	A'	1469	1449	2.31
13	A'	1448	1428	6.10
14	A'	1382	1363	8.54
15	A'	1336	1318	0.56
16	A'	1236	1219	153.56
17	A'	1193	1177	27.97
18	A'	1182	1166	10.02
19	A'	1167	1151	0.40
20	A'	1094	1079	7.76
21	A'	1037	1022	10.34
22	A'	1007	993	12.84
23	A'	990	977	35.50
24	A'	773	763	12.64
25	A'	625	616	0.36
26	A'	546	539	7.72
27	A'	434	428	0.95
28	A'	246	243	3.25
29	A"	3032	2991	43.98
30	A"	1484	1464	9.51
31	A"	1127	1111	0.00
32	A"	974	960	0.35
33	A"	946	933	0.02
34	A"	881	869	8.04
35	A"	819	808	0.02
36	A"	755	744	71.79
37	A"	694	685	20.28
38	A"	505	498	5.90
39	A"	419	413	0.03
40	A"	269	265	1.02
41	A"	208	205	0.89
42	A"	100	98	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.524	0.000
C2	0.925	-0.538	0.000
C3	0.448	-1.864	0.000
C4	-0.930	-2.133	0.000
C5	-1.844	-1.060	0.000
C6	-1.387	0.264	0.000
O7	0.353	1.879	0.000
C8	1.775	2.205	0.000
H9	2.000	-0.350	0.000
H10	1.168	-2.688	0.000
H11	-1.290	-3.165	0.000
H12	-2.920	-1.256	0.000
H13	-2.076	1.111	0.000
H14	1.815	3.302	0.000
H15	2.279	1.812	0.902
H16	2.279	1.812	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4087	2.4296	2.8152	2.4310	1.4108	1.3999	2.4442	2.1832	3.4179	3.9083	3.4202	2.1571	3.3181	2.7688	2.7688
C2	1.4087		1.4082	2.4457	2.8174	2.4465	2.4842	2.8721	1.0919	2.1632	3.4357	3.9112	3.4240	3.9422	2.8591	2.8591
C3	2.4296	1.4082		1.4041	2.4292	2.8094	3.7439	4.2793	2.1675	1.0941	2.1716	3.4226	3.9014	5.3433	4.2045	4.2045
C4	2.8152	2.4457	1.4041		1.4099	2.4400	4.2120	5.1119	3.4296	2.1695	1.0930	2.1748	3.4407	6.0887	5.1648	5.1648
C5	2.4310	2.8174	2.4292	1.4099		1.4005	3.6691	4.8737	3.9092	3.4236	2.1766	1.0938	2.1833	5.6933	5.1050	5.1050
C6	1.4108	2.4465	2.8094	2.4400	1.4005		2.3736	3.7096	3.4421	3.9035	3.4300	2.1594	1.0922	4.4137	4.0800	4.0800
O7	1.3999	2.4842	3.7439	4.2120	3.6691	2.3736		1.4587	2.7721	4.6391	5.3047	4.5324	2.5470	2.0404	2.1279	2.1279
C8	2.4442	2.8721	4.2793	5.1119	4.8737	3.7096	1.4587		2.5654	4.9304	6.1829	5.8327	4.0027	1.0976	1.1056	1.1056
H9	2.1832	1.0919	2.1675	3.4296	3.9092	3.4421	2.7721	2.5654		2.4813	4.3300	5.0030	4.3302	3.6570	2.3600	2.3600
H10	3.4179	2.1632	1.0941	2.1695	3.4236	3.9035	4.6391	4.9304	2.4813		2.5038	4.3311	4.9953	6.0247	4.7225	4.7225
H11	3.9083	3.4357	2.1716	1.0930	2.1766	3.4300	5.3047	6.1829	4.3300	2.5038		2.5095	4.3476	7.1737	6.1908	6.1908
H12	3.4202	3.9112	3.4226	2.1748	1.0938	2.1594	4.5324	5.8327	5.0030	4.3311	2.5095		2.5137	6.5727	6.1041	6.1041
H13	2.1571	3.4240	3.9014	3.4407	2.1833	1.0922	2.5470	4.0027	4.3302	4.9953	4.3476	2.5137		4.4652	4.5020	4.5020
H14	3.3181	3.9422	5.3433	6.0887	5.6933	4.4137	2.0404	1.0976	3.6570	6.0247	7.1737	6.5727	4.4652		1.8020	1.8020
H15	2.7688	2.8591	4.2045	5.1648	5.1050	4.0800	2.1279	1.1056	2.3600	4.7225	6.1908	6.1041	4.5020	1.8020		1.8044
H16	2.7688	2.8591	4.2045	5.1648	5.1050	4.0800	2.1279	1.1056	2.3600	4.7225	6.1908	6.1041	4.5020	1.8020	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.201	C1	C2	H9	121.111
C1	C6	C5	119.703	C1	C6	H13	118.485
C1	O7	C8	117.508	C2	C1	C6	120.388
C2	C1	O7	124.379	C2	C3	C4	120.833
C2	C3	H10	119.117	C3	C2	H9	119.688
C3	C4	C5	119.369	C3	C4	H11	120.325
C4	C3	H10	120.050	C4	C5	C6	120.505
C4	C5	H12	120.071	C5	C4	H11	120.306
C5	C6	H13	121.811	C6	C1	O7	115.233
C6	C5	H12	119.424	O7	C8	H14	105.033
O7	C8	H15	111.417	O7	C8	H16	111.417
H14	C8	H15	109.751	H14	C8	H16	109.751
H15	C8	H16	109.387

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/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	0.244
2	C	-0.136
3	C	-0.156
4	C	-0.129
5	C	-0.149
6	C	-0.126
7	O	-0.510
8	C	-0.239
9	H	0.136
10	H	0.135
11	H	0.132
12	H	0.136
13	H	0.148
14	H	0.184
15	H	0.165
16	H	0.165

	x	y	z	Total
	1.531	-0.040	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	13.214	1.728	0.000
y	1.728	14.566	0.000
z	0.000	0.000	4.609

<r²>	280.199
(<r²>)^1/2	16.739

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)