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	hartrees
Energy at 0K	-342.425823
Energy at 298.15K	-342.434281
Nuclear repulsion energy	339.967288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3112	3.13
2	A'	3477	3103	6.60
3	A'	3468	3095	6.98
4	A'	3455	3084	0.45
5	A'	3447	3076	0.56
6	A'	3446	3075	0.27
7	A'	3249	2900	11.38
8	A'	1747	1559	53.99
9	A'	1715	1531	11.93
10	A'	1659	1480	8.60
11	A'	1624	1450	84.34
12	A'	1579	1409	9.68
13	A'	1573	1403	35.72
14	A'	1419	1266	1.48
15	A'	1376	1228	104.82
16	A'	1330	1187	31.67
17	A'	1262	1126	6.04
18	A'	1244	1110	0.47
19	A'	1232	1100	7.02
20	A'	1160	1035	0.50
21	A'	1118	998	5.52
22	A'	1094	976	2.21
23	A'	1047	934	0.64
24	A'	820	732	6.69
25	A'	648	579	0.05
26	A'	573	511	3.33
27	A'	454	405	0.22
28	A'	267	239	1.45
29	A"	3401	3035	5.38
30	A"	1646	1469	4.38
31	A"	1171	1045	0.45
32	A"	1048	935	0.14
33	A"	1029	918	0.03
34	A"	935	834	2.84
35	A"	877	783	0.13
36	A"	781	697	38.15
37	A"	731	652	3.21
38	A"	515	459	0.73
39	A"	431	385	0.01
40	A"	278	248	0.55
41	A"	211	188	0.48
42	A"	102	91	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.539	0.000
C2	0.940	-0.526	0.000
C3	0.481	-1.858	0.000
C4	-0.894	-2.151	0.000
C5	-1.829	-1.092	0.000
C6	-1.395	0.240	0.000
O7	0.298	1.928	0.000
C8	1.747	2.201	0.000
H9	2.017	-0.326	0.000
H10	1.215	-2.675	0.000
H11	-1.239	-3.193	0.000
H12	-2.906	-1.310	0.000
H13	-2.111	1.071	0.000
H14	1.839	3.303	0.000
H15	2.250	1.797	0.903
H16	2.250	1.797	-0.903

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4207	2.4445	2.8345	2.4510	1.4264	1.4207	2.4115	2.1942	3.4360	3.9316	3.4444	2.1767	3.3203	2.7320	2.7320
C2	1.4207		1.4088	2.4508	2.8270	2.4573	2.5367	2.8440	1.0946	2.1665	3.4435	3.9255	3.4439	3.9336	2.8161	2.8161
C3	2.4445	1.4088		1.4061	2.4337	2.8137	3.7902	4.2519	2.1690	1.0987	2.1767	3.4309	3.9111	5.3370	4.1602	4.1602
C4	2.8345	2.4508	1.4061		1.4123	2.4423	4.2496	5.0909	3.4355	2.1737	1.0970	2.1802	3.4443	6.1008	5.1278	5.1278
C5	2.4510	2.8270	2.4337	1.4123		1.4011	3.6944	4.8618	3.9214	3.4313	2.1817	1.0985	2.1821	5.7252	5.0803	5.0803
C6	1.4264	2.4573	2.8137	2.4423	1.4011		2.3908	3.7037	3.4578	3.9124	3.4357	2.1648	1.0976	4.4544	4.0655	4.0655
O7	1.4207	2.5367	3.7902	4.2496	3.6944	2.3908		1.4743	2.8344	4.6935	5.3461	4.5555	2.5564	2.0652	2.1549	2.1549
C8	2.4115	2.8440	4.2519	5.0909	4.8618	3.7037	1.4743		2.5417	4.9052	6.1649	5.8293	4.0195	1.1062	1.1099	1.1099
H9	2.1942	1.0946	2.1690	3.4355	3.9214	3.4578	2.8344	2.5417		2.4819	4.3373	5.0200	4.3573	3.6341	2.3194	2.3194
H10	3.4360	2.1665	1.0987	2.1737	3.4313	3.9124	4.6935	4.9052	2.4819		2.5077	4.3413	5.0098	6.0111	4.6788	4.6788
H11	3.9316	3.4435	2.1767	1.0970	2.1817	3.4357	5.3461	6.1649	4.3373	2.5077		2.5146	4.3523	7.1881	6.1553	6.1553
H12	3.4444	3.9255	3.4309	2.1802	1.0985	2.1648	4.5555	5.8293	5.0200	4.3413	2.5146		2.5111	6.6181	6.0878	6.0878
H13	2.1767	3.4439	3.9111	3.4443	2.1821	1.0976	2.5564	4.0195	4.3573	5.0098	4.3523	2.5111		4.5363	4.5122	4.5122
H14	3.3203	3.9336	5.3370	6.1008	5.7252	4.4544	2.0652	1.1062	3.6341	6.0111	7.1881	6.6181	4.5363		1.8038	1.8038
H15	2.7320	2.8161	4.1602	5.1278	5.0803	4.0655	2.1549	1.1099	2.3194	4.6788	6.1553	6.0878	4.5122	1.8038		1.8061
H16	2.7320	2.8161	4.1602	5.1278	5.0803	4.0655	2.1549	1.1099	2.3194	4.6788	6.1553	6.0878	4.5122	1.8038	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.518	C1	C2	H9	120.921
C1	C6	C5	120.183	C1	C6	H13	118.604
C1	O7	C8	112.795	C2	C1	C6	119.336
C2	C1	O7	126.440	C2	C3	C4	121.066
C2	C3	H10	119.024	C3	C2	H9	119.561
C3	C4	C5	119.423	C3	C4	H11	120.316
C4	C3	H10	119.910	C4	C5	C6	120.474
C4	C5	H12	120.011	C5	C4	H11	120.261
C5	C6	H13	121.213	C6	C1	O7	114.224
C6	C5	H12	119.515	O7	C8	H14	105.431
O7	C8	H15	112.226	O7	C8	H16	112.226
H14	C8	H15	108.964	H14	C8	H16	108.964
H15	C8	H16	108.900

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/STO-3G

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	0.083
2	C	-0.109
3	C	-0.077
4	C	-0.091
5	C	-0.078
6	C	-0.094
7	O	-0.163
8	C	-0.122
9	H	0.075
10	H	0.077
11	H	0.075
12	H	0.079
13	H	0.083
14	H	0.093
15	H	0.085
16	H	0.085

	x	y	z	Total
	1.307	0.254	0.000	1.331
CHELPG
AIM
ESP

	x	y	z
x	8.798	1.444	0.000
y	1.444	10.126	0.000
z	0.000	0.000	1.817

<r²>	279.592
(<r²>)^1/2	16.721

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)