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	hartrees
Energy at 0K	-346.714059
Energy at 298.15K	-346.723068
Nuclear repulsion energy	347.284414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3094	4.22
2	A'	3233	3086	11.64
3	A'	3226	3080	17.27
4	A'	3209	3063	10.09
5	A'	3202	3057	2.21
6	A'	3165	3022	21.05
7	A'	3027	2890	48.15
8	A'	1675	1599	76.55
9	A'	1653	1578	19.11
10	A'	1547	1477	104.69
11	A'	1513	1444	31.24
12	A'	1496	1429	7.84
13	A'	1480	1413	9.23
14	A'	1382	1320	35.06
15	A'	1339	1278	6.84
16	A'	1314	1254	193.56
17	A'	1216	1161	4.63
18	A'	1199	1145	11.69
19	A'	1179	1126	1.55
20	A'	1113	1063	23.53
21	A'	1106	1056	29.05
22	A'	1058	1010	1.44
23	A'	1012	966	0.26
24	A'	810	773	13.87
25	A'	623	595	0.41
26	A'	561	536	4.99
27	A'	450	430	0.78
28	A'	261	249	2.24
29	A"	3094	2954	35.58
30	A"	1495	1427	6.66
31	A"	1184	1131	0.74
32	A"	992	947	0.50
33	A"	964	921	0.13
34	A"	907	866	7.51
35	A"	843	805	0.01
36	A"	783	747	47.75
37	A"	716	684	17.35
38	A"	528	504	5.80
39	A"	425	406	0.01
40	A"	282	269	0.30
41	A"	217	207	0.35
42	A"	98	94	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	0.925	-0.510	0.000
C3	0.473	-1.827	0.000
C4	-0.882	-2.117	0.000
C5	-1.799	-1.069	0.000
C6	-1.367	0.244	0.000
O7	0.325	1.846	0.000
C8	1.688	2.185	0.000
H9	1.988	-0.310	0.000
H10	1.201	-2.631	0.000
H11	-1.223	-3.145	0.000
H12	-2.863	-1.278	0.000
H13	-2.066	1.072	0.000
H14	1.733	3.274	0.000
H15	2.201	1.805	0.892
H16	2.201	1.805	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3931	2.4059	2.7921	2.4084	1.3966	1.3535	2.3623	2.1591	3.3833	3.8754	3.3873	2.1353	3.2436	2.6942	2.6942
C2	1.3931		1.3921	2.4177	2.7803	2.4121	2.4312	2.8007	1.0819	2.1389	3.3996	3.8647	3.3830	3.8692	2.7899	2.7899
C3	2.4059	1.3921		1.3855	2.3949	2.7701	3.6759	4.1914	2.1433	1.0845	2.1483	3.3809	3.8533	5.2540	4.1195	4.1195
C4	2.7921	2.4177	1.3855		1.3926	2.4106	4.1428	5.0109	3.3908	2.1448	1.0833	2.1517	3.4016	5.9916	5.0675	5.0675
C5	2.4084	2.7803	2.3949	1.3926		1.3828	3.6069	4.7694	3.8620	3.3818	2.1542	1.0844	2.1575	5.5980	5.0053	5.0053
C6	1.3966	2.4121	2.7701	2.4106	1.3828		2.3296	3.6189	3.4001	3.8546	3.3924	2.1347	1.0834	4.3344	3.9946	3.9946
O7	1.3535	2.4312	3.6759	4.1428	3.6069	2.3296		1.4046	2.7235	4.5619	5.2258	4.4635	2.5131	2.0054	2.0775	2.0775
C8	2.3623	2.8007	4.1914	5.0109	4.7694	3.6189	1.4046		2.5133	4.8402	6.0731	5.7187	3.9156	1.0901	1.0967	1.0967
H9	2.1591	1.0819	2.1433	3.3908	3.8620	3.4001	2.7235	2.5133		2.4502	4.2832	4.9465	4.2830	3.5935	2.3059	2.3059
H10	3.3833	2.1389	1.0845	2.1448	3.3818	3.8546	4.5619	4.8402	2.4502		2.4779	4.2830	4.9377	5.9287	4.6340	4.6340
H11	3.8754	3.3996	2.1483	1.0833	2.1542	3.3924	5.2258	6.0731	4.2832	2.4779		2.4849	4.3002	7.0671	6.0846	6.0846
H12	3.3873	3.8647	3.3809	2.1517	1.0844	2.1347	4.4635	5.7187	4.9465	4.2830	2.4849		2.4812	6.4687	5.9951	5.9951
H13	2.1353	3.3830	3.8533	3.4016	2.1575	1.0834	2.5131	3.9156	4.2830	4.9377	4.3002	2.4812		4.3912	4.4201	4.4201
H14	3.2436	3.8692	5.2540	5.9916	5.5980	4.3344	2.0054	1.0901	3.5935	5.9287	7.0671	6.4687	4.3912		1.7809	1.7809
H15	2.6942	2.7899	4.1195	5.0675	5.0053	3.9946	2.0775	1.0967	2.3059	4.6340	6.0846	5.9951	4.4201	1.7809		1.7842
H16	2.6942	2.7899	4.1195	5.0675	5.0053	3.9946	2.0775	1.0967	2.3059	4.6340	6.0846	5.9951	4.4201	1.7809	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.496	C1	C2	H9	120.963
C1	C6	C5	120.112	C1	C6	H13	118.311
C1	O7	C8	117.834	C2	C1	C6	119.684
C2	C1	O7	124.534	C2	C3	C4	121.019
C2	C3	H10	118.935	C3	C2	H9	119.540
C3	C4	C5	119.102	C3	C4	H11	120.474
C4	C3	H10	120.046	C4	C5	C6	120.586
C4	C5	H12	120.093	C5	C4	H11	120.424
C5	C6	H13	121.576	C6	C1	O7	115.781
C6	C5	H12	119.321	O7	C8	H14	106.319
O7	C8	H15	111.724	O7	C8	H16	111.724
H14	C8	H15	109.060	H14	C8	H16	109.060
H15	C8	H16	108.872

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.434
2	C	-0.293
3	C	-0.124
4	C	-0.160
5	C	-0.121
6	C	-0.228
7	O	-0.302
8	C	-0.305
9	H	0.128
10	H	0.127
11	H	0.125
12	H	0.128
13	H	0.134
14	H	0.162
15	H	0.147
16	H	0.147

	x	y	z	Total
	1.235	0.174	0.000	1.248
CHELPG
AIM
ESP

	x	y	z
x	13.068	1.505	0.000
y	1.505	14.334	0.000
z	0.000	0.000	5.717

<r²>	271.167
(<r²>)^1/2	16.467

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)