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	hartrees
Energy at 0K	-346.686087
Energy at 298.15K	-346.694421
Nuclear repulsion energy	346.583650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2860	5.53
2	A'	3248	2854	11.89
3	A'	3240	2848	24.41
4	A'	3223	2833	12.89
5	A'	3216	2826	2.01
6	A'	3190	2803	23.86
7	A'	3049	2680	51.19
8	A'	1694	1489	78.82
9	A'	1672	1469	17.81
10	A'	1566	1376	90.48
11	A'	1542	1355	40.27
12	A'	1517	1333	5.61
13	A'	1504	1322	11.89
14	A'	1399	1229	29.74
15	A'	1358	1194	8.07
16	A'	1326	1165	209.54
17	A'	1227	1078	4.60
18	A'	1213	1066	10.36
19	A'	1194	1050	1.72
20	A'	1124	988	17.66
21	A'	1112	978	37.37
22	A'	1065	936	1.73
23	A'	1019	895	0.27
24	A'	814	716	14.79
25	A'	629	553	0.39
26	A'	564	496	5.53
27	A'	452	397	0.89
28	A'	262	230	2.57
29	A"	3115	2738	41.93
30	A"	1528	1343	6.63
31	A"	1194	1049	0.52
32	A"	993	873	0.29
33	A"	968	851	0.07
34	A"	901	792	8.83
35	A"	837	735	0.02
36	A"	773	680	65.51
37	A"	708	622	14.68
38	A"	525	461	5.76
39	A"	426	374	0.01
40	A"	287	252	0.47
41	A"	218	192	0.47
42	A"	96	84	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	0.927	-0.511	0.000
C3	0.476	-1.831	0.000
C4	-0.882	-2.122	0.000
C5	-1.801	-1.073	0.000
C6	-1.369	0.244	0.000
O7	0.324	1.851	0.000
C8	1.689	2.193	0.000
H9	1.992	-0.311	0.000
H10	1.205	-2.636	0.000
H11	-1.223	-3.151	0.000
H12	-2.866	-1.283	0.000
H13	-2.070	1.071	0.000
H14	1.727	3.283	0.000
H15	2.201	1.815	0.893
H16	2.201	1.815	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3956	2.4099	2.7962	2.4122	1.3990	1.3580	2.3694	2.1632	3.3886	3.8808	3.3924	2.1393	3.2480	2.6998	2.6998
C2	1.3956		1.3947	2.4222	2.7860	2.4176	2.4377	2.8096	1.0833	2.1423	3.4052	3.8715	3.3897	3.8771	2.7983	2.7983
C3	2.4099	1.3947		1.3884	2.4002	2.7765	3.6844	4.2028	2.1464	1.0856	2.1519	3.3870	3.8607	5.2641	4.1309	4.1309
C4	2.7962	2.4222	1.3884		1.3953	2.4156	4.1512	5.0228	3.3965	2.1485	1.0847	2.1550	3.4073	6.0010	5.0792	5.0792
C5	2.4122	2.7860	2.4002	1.3953		1.3857	3.6140	4.7801	3.8692	3.3880	2.1577	1.0856	2.1608	5.6051	5.0154	5.0154
C6	1.3990	2.4176	2.7765	2.4156	1.3857		2.3339	3.6267	3.4069	3.8621	3.3985	2.1384	1.0845	4.3380	4.0014	4.0014
O7	1.3580	2.4377	3.6844	4.1512	3.6140	2.3339		1.4078	2.7309	4.5717	5.2356	4.4715	2.5175	2.0049	2.0793	2.0793
C8	2.3694	2.8096	4.2028	5.0228	4.7801	3.6267	1.4078		2.5228	4.8529	6.0865	5.7302	3.9232	1.0901	1.0969	1.0969
H9	2.1632	1.0833	2.1464	3.3965	3.8692	3.4069	2.7309	2.5228		2.4539	4.2899	4.9547	4.2912	3.6038	2.3159	2.3159
H10	3.3886	2.1423	1.0856	2.1485	3.3880	3.8621	4.5717	4.8529	2.4539		2.4819	4.2900	4.9462	5.9411	4.6473	4.6473
H11	3.8808	3.4052	2.1519	1.0847	2.1577	3.3985	5.2356	6.0865	4.2899	2.4819		2.4885	4.3069	7.0780	6.0980	6.0980
H12	3.3924	3.8715	3.3870	2.1550	1.0856	2.1384	4.4715	5.7302	4.9547	4.2900	2.4885		2.4851	6.4761	6.0059	6.0059
H13	2.1393	3.3897	3.8607	3.4073	2.1608	1.0845	2.5175	3.9232	4.2912	4.9462	4.3069	2.4851		4.3940	4.4264	4.4264
H14	3.2480	3.8771	5.2641	6.0010	5.6051	4.3380	2.0049	1.0901	3.6038	5.9411	7.0780	6.4761	4.3940		1.7824	1.7824
H15	2.6998	2.7983	4.1309	5.0792	5.0154	4.0014	2.0793	1.0969	2.3159	4.6473	6.0980	6.0059	4.4264	1.7824		1.7870
H16	2.6998	2.7983	4.1309	5.0792	5.0154	4.0014	2.0793	1.0969	2.3159	4.6473	6.0980	6.0059	4.4264	1.7824	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.463	C1	C2	H9	121.021
C1	C6	C5	120.044	C1	C6	H13	118.404
C1	O7	C8	117.879	C2	C1	C6	119.780
C2	C1	O7	124.559	C2	C3	C4	120.993
C2	C3	H10	118.952	C3	C2	H9	119.516
C3	C4	C5	119.135	C3	C4	H11	120.454
C4	C3	H10	120.055	C4	C5	C6	120.585
C4	C5	H12	120.081	C5	C4	H11	120.410
C5	C6	H13	121.552	C6	C1	O7	115.660
C6	C5	H12	119.334	O7	C8	H14	106.067
O7	C8	H15	111.625	O7	C8	H16	111.625
H14	C8	H15	109.177	H14	C8	H16	109.177
H15	C8	H16	109.085

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: mPW1PW91/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	0.375
2	C	-0.235
3	C	-0.175
4	C	-0.175
5	C	-0.173
6	C	-0.210
7	O	-0.515
8	C	-0.286
9	H	0.170
10	H	0.168
11	H	0.165
12	H	0.169
13	H	0.178
14	H	0.196
15	H	0.175
16	H	0.175

	x	y	z	Total
	1.318	0.104	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	12.661	1.429	0.000
y	1.429	13.943	0.000
z	0.000	0.000	4.905

<r²>	276.540
(<r²>)^1/2	16.629

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)