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	hartrees
Energy at 0K	-346.417503
Energy at 298.15K	-346.426265
Nuclear repulsion energy	344.251771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3108	4.35
2	A'	3130	3102	14.43
3	A'	3123	3095	20.55
4	A'	3107	3079	11.78
5	A'	3100	3072	2.53
6	A'	3073	3045	20.61
7	A'	2929	2902	56.73
8	A'	1606	1591	67.47
9	A'	1585	1571	18.84
10	A'	1483	1469	81.55
11	A'	1456	1443	35.94
12	A'	1442	1428	10.09
13	A'	1423	1410	6.71
14	A'	1357	1345	14.72
15	A'	1294	1282	0.74
16	A'	1245	1233	200.71
17	A'	1165	1154	4.28
18	A'	1158	1147	15.18
19	A'	1143	1133	3.01
20	A'	1074	1064	11.08
21	A'	1041	1031	50.01
22	A'	1018	1009	3.06
23	A'	980	971	0.59
24	A'	780	773	14.24
25	A'	608	602	0.44
26	A'	545	540	5.64
27	A'	436	432	1.06
28	A'	252	250	2.32
29	A"	2988	2961	42.19
30	A"	1438	1425	8.17
31	A"	1130	1119	0.23
32	A"	943	935	0.08
33	A"	923	915	0.02
34	A"	855	847	7.34
35	A"	792	785	0.02
36	A"	738	731	59.50
37	A"	679	673	24.36
38	A"	500	496	10.05
39	A"	408	405	0.00
40	A"	270	268	0.40
41	A"	205	203	0.22
42	A"	101	100	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	0.930	-0.518	0.000
C3	0.472	-1.843	0.000
C4	-0.894	-2.132	0.000
C5	-1.816	-1.074	0.000
C6	-1.378	0.248	0.000
O7	0.328	1.864	0.000
C8	1.713	2.200	0.000
H9	2.002	-0.320	0.000
H10	1.203	-2.656	0.000
H11	-1.240	-3.167	0.000
H12	-2.888	-1.283	0.000
H13	-2.080	1.084	0.000
H14	1.754	3.297	0.000
H15	2.226	1.817	0.900
H16	2.226	1.817	-0.900

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4048	2.4242	2.8119	2.4258	1.4074	1.3697	2.3896	2.1771	3.4097	3.9036	3.4126	2.1516	3.2722	2.7222	2.7222
C2	1.4048		1.4019	2.4351	2.8016	2.4321	2.4573	2.8291	1.0905	2.1550	3.4245	3.8944	3.4103	3.9029	2.8181	2.8181
C3	2.4242	1.4019		1.3962	2.4140	2.7926	3.7103	4.2298	2.1592	1.0929	2.1647	3.4073	3.8841	5.2974	4.1571	4.1571
C4	2.8119	2.4351	1.3962		1.4029	2.4286	4.1785	5.0559	3.4162	2.1615	1.0918	2.1678	3.4278	6.0397	5.1121	5.1121
C5	2.4258	2.8016	2.4140	1.4029		1.3930	3.6375	4.8142	3.8920	3.4082	2.1702	1.0928	2.1747	5.6435	5.0502	5.0502
C6	1.4074	2.4321	2.7926	2.4286	1.3930		2.3500	3.6559	3.4278	3.8854	3.4178	2.1508	1.0918	4.3707	4.0324	4.0324
O7	1.3697	2.4573	3.7103	4.1785	3.6375	2.3500		1.4250	2.7518	4.6039	5.2699	4.5001	2.5315	2.0212	2.1011	2.1011
C8	2.3896	2.8291	4.2298	5.0559	4.8142	3.6559	1.4250		2.5368	4.8829	6.1263	5.7713	3.9540	1.0970	1.1049	1.1049
H9	2.1771	1.0905	2.1592	3.4162	3.8920	3.4278	2.7518	2.5368		2.4689	4.3154	4.9848	4.3173	3.6250	2.3292	2.3292
H10	3.4097	2.1550	1.0929	2.1615	3.4082	3.8854	4.6039	4.8829	2.4689		2.4967	4.3159	4.9769	5.9779	4.6755	4.6755
H11	3.9036	3.4245	2.1647	1.0918	2.1702	3.4178	5.2699	6.1263	4.3154	2.4967		2.5030	4.3333	7.1235	6.1371	6.1371
H12	3.4126	3.8944	3.4073	2.1678	1.0928	2.1508	4.5001	5.7713	4.9848	4.3159	2.5030		2.5014	6.5212	6.0478	6.0478
H13	2.1516	3.4103	3.8841	3.4278	2.1747	1.0918	2.5315	3.9540	4.3173	4.9769	4.3333	2.5014		4.4268	4.4599	4.4599
H14	3.2722	3.9029	5.2974	6.0397	5.6435	4.3707	2.0212	1.0970	3.6250	5.9779	7.1235	6.5212	4.4268		1.7954	1.7954
H15	2.7222	2.8181	4.1571	5.1121	5.0502	4.0324	2.1011	1.1049	2.3292	4.6755	6.1371	6.0478	4.4599	1.7954		1.8006
H16	2.7222	2.8181	4.1571	5.1121	5.0502	4.0324	2.1011	1.1049	2.3292	4.6755	6.1371	6.0478	4.4599	1.7954	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.477	C1	C2	H9	120.981
C1	C6	C5	120.050	C1	C6	H13	118.289
C1	O7	C8	117.517	C2	C1	C6	119.731
C2	C1	O7	124.666	C2	C3	C4	120.976
C2	C3	H10	118.971	C3	C2	H9	119.542
C3	C4	C5	119.170	C3	C4	H11	120.441
C4	C3	H10	120.053	C4	C5	C6	120.596
C4	C5	H12	120.081	C5	C4	H11	120.389
C5	C6	H13	121.661	C6	C1	O7	115.603
C6	C5	H12	119.323	O7	C8	H14	105.794
O7	C8	H15	111.668	O7	C8	H16	111.668
H14	C8	H15	109.246	H14	C8	H16	109.246
H15	C8	H16	109.132

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/6-311G**

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	0.149
2	C	-0.136
3	C	-0.102
4	C	-0.100
5	C	-0.099
6	C	-0.092
7	O	-0.309
8	C	-0.192
9	H	0.107
10	H	0.094
11	H	0.092
12	H	0.095
13	H	0.102
14	H	0.139
15	H	0.126
16	H	0.126

	x	y	z	Total
	1.354	0.281	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	14.003	1.715	0.000
y	1.715	15.370	0.000
z	0.000	0.000	6.143

<r²>	276.136
(<r²>)^1/2	16.617

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)