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	hartrees
Energy at 0K	-344.450628
Energy at 298.15K	-344.460049
Nuclear repulsion energy	346.093699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3075	2.08
2	A'	3400	3070	16.55
3	A'	3386	3057	36.36
4	A'	3367	3040	17.37
5	A'	3356	3030	0.69
6	A'	3339	3015	29.70
7	A'	3201	2890	39.62
8	A'	1809	1633	76.36
9	A'	1789	1615	21.12
10	A'	1683	1519	70.41
11	A'	1669	1507	48.13
12	A'	1635	1476	3.69
13	A'	1627	1469	10.73
14	A'	1500	1354	1.22
15	A'	1415	1278	198.74
16	A'	1369	1236	64.24
17	A'	1317	1189	9.65
18	A'	1308	1181	5.52
19	A'	1283	1158	5.22
20	A'	1201	1084	8.35
21	A'	1150	1039	64.51
22	A'	1137	1027	1.12
23	A'	1102	995	8.38
24	A'	855	772	17.07
25	A'	699	631	0.43
26	A'	602	543	10.47
27	A'	472	426	0.72
28	A'	256	231	4.92
29	A"	3272	2954	51.91
30	A"	1661	1499	8.08
31	A"	1276	1152	2.15
32	A"	1170	1056	1.57
33	A"	1140	1029	0.02
34	A"	1053	951	18.02
35	A"	968	874	0.06
36	A"	878	793	112.87
37	A"	792	715	23.49
38	A"	579	522	4.26
39	A"	477	431	0.01
40	A"	288	260	3.37
41	A"	222	201	0.43
42	A"	81	73	10.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.506	0.000
C2	0.916	-0.534	0.000
C3	0.457	-1.848	0.000
C4	-0.898	-2.124	0.000
C5	-1.808	-1.070	0.000
C6	-1.365	0.239	0.000
O7	0.348	1.835	0.000
C8	1.712	2.252	0.000
H9	1.970	-0.342	0.000
H10	1.170	-2.651	0.000
H11	-1.245	-3.139	0.000
H12	-2.862	-1.271	0.000
H13	-2.047	1.065	0.000
H14	1.686	3.328	0.000
H15	2.227	1.901	0.885
H16	2.227	1.901	-0.885

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3858	2.3979	2.7789	2.3978	1.3909	1.3737	2.4456	2.1446	3.3664	3.8513	3.3685	2.1219	3.2874	2.7730	2.7730
C2	1.3858		1.3921	2.4124	2.7761	2.4087	2.4360	2.8973	1.0709	2.1321	3.3848	3.8492	3.3670	3.9377	2.9032	2.9032
C3	2.3979	1.3921		1.3829	2.3949	2.7705	3.6846	4.2878	2.1345	1.0732	2.1363	3.3685	3.8413	5.3198	4.2389	4.2389
C4	2.7789	2.4124	1.3829		1.3926	2.4085	4.1501	5.0953	3.3763	2.1334	1.0724	2.1408	3.3895	6.0332	5.1718	5.1718
C5	2.3978	2.7761	2.3949	1.3926		1.3812	3.6168	4.8397	3.8470	3.3710	2.1441	1.0730	2.1478	5.6164	5.0879	5.0879
C6	1.3909	2.4087	2.7705	2.4085	1.3812		2.3411	3.6774	3.3851	3.8437	3.3795	2.1260	1.0711	4.3419	4.0559	4.0559
O7	1.3737	2.4360	3.6846	4.1501	3.6168	2.3411		1.4270	2.7149	4.5604	5.2223	4.4662	2.5154	2.0052	2.0787	2.0787
C8	2.4456	2.8973	4.2878	5.0953	4.8397	3.6774	1.4270		2.6068	4.9328	6.1486	5.7735	3.9423	1.0762	1.0825	1.0825
H9	2.1446	1.0709	2.1345	3.3763	3.8470	3.3851	2.7149	2.6068		2.4437	4.2612	4.9200	4.2560	3.6809	2.4245	2.4245
H10	3.3664	2.1321	1.0732	2.1334	3.3710	3.8437	4.5604	4.9328	2.4437		2.4634	4.2606	4.9144	6.0011	4.7558	4.7558
H11	3.8513	3.3848	2.1363	1.0724	2.1441	3.3795	5.2223	6.1486	4.2612	2.4634		2.4697	4.2792	7.0999	6.1835	6.1835
H12	3.3685	3.8492	3.3685	2.1408	1.0730	2.1260	4.4662	5.7735	4.9200	4.2606	2.4697		2.4740	6.4679	6.0615	6.0615
H13	2.1219	3.3670	3.8413	3.3895	2.1478	1.0711	2.5154	3.9423	4.2560	4.9144	4.2792	2.4740		4.3655	4.4443	4.4443
H14	3.2874	3.9377	5.3198	6.0332	5.6164	4.3419	2.0052	1.0762	3.6809	6.0011	7.0999	6.4679	4.3655		1.7644	1.7644
H15	2.7730	2.9032	4.2389	5.1718	5.0879	4.0559	2.0787	1.0825	2.4245	4.7558	6.1835	6.0615	4.4443	1.7644		1.7697
H16	2.7730	2.9032	4.2389	5.1718	5.0879	4.0559	2.0787	1.0825	2.4245	4.7558	6.1835	6.0615	4.4443	1.7644	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.353	C1	C2	H9	121.072
C1	C6	C5	119.758	C1	C6	H13	118.471
C1	O7	C8	121.653	C2	C1	C6	120.321
C2	C1	O7	123.951	C2	C3	C4	120.765
C2	C3	H10	119.166	C3	C2	H9	119.575
C3	C4	C5	119.281	C3	C4	H11	120.406
C4	C3	H10	120.069	C4	C5	C6	120.522
C4	C5	H12	119.958	C5	C4	H11	120.314
C5	C6	H13	121.771	C6	C1	O7	115.728
C6	C5	H12	119.520	O7	C8	H14	105.600
O7	C8	H15	111.111	O7	C8	H16	111.111
H14	C8	H15	109.641	H14	C8	H16	109.641
H15	C8	H16	109.655

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/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	0.396
2	C	-0.228
3	C	-0.190
4	C	-0.213
5	C	-0.186
6	C	-0.212
7	O	-0.779
8	C	-0.123
9	H	0.207
10	H	0.200
11	H	0.198
12	H	0.202
13	H	0.222
14	H	0.191
15	H	0.158
16	H	0.158

	x	y	z	Total
	1.624	-0.437	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	11.892	1.143	0.000
y	1.143	12.868	0.000
z	0.000	0.000	4.356

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)