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	hartrees
Energy at 0K	-346.709521
Energy at 298.15K	-346.718477
Nuclear repulsion energy	346.424849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3092	6.15
2	A'	3206	3086	16.84
3	A'	3197	3078	30.05
4	A'	3181	3063	14.37
5	A'	3173	3055	1.85
6	A'	3153	3035	27.29
7	A'	3014	2901	55.41
8	A'	1667	1605	76.90
9	A'	1645	1584	19.14
10	A'	1542	1484	87.86
11	A'	1521	1464	46.05
12	A'	1497	1441	7.48
13	A'	1486	1431	7.41
14	A'	1377	1326	24.86
15	A'	1343	1293	7.73
16	A'	1297	1249	212.94
17	A'	1216	1171	5.88
18	A'	1199	1154	13.38
19	A'	1181	1137	2.61
20	A'	1109	1067	15.12
21	A'	1090	1049	46.99
22	A'	1051	1011	1.98
23	A'	1011	974	0.68
24	A'	805	775	16.10
25	A'	627	604	0.46
26	A'	561	540	5.92
27	A'	448	431	0.99
28	A'	258	248	2.57
29	A"	3077	2962	47.17
30	A"	1508	1452	8.65
31	A"	1184	1140	0.41
32	A"	975	939	0.24
33	A"	954	919	0.04
34	A"	891	857	11.08
35	A"	824	793	0.01
36	A"	766	737	68.83
37	A"	702	676	28.49
38	A"	520	501	10.99
39	A"	423	407	0.00
40	A"	285	274	0.42
41	A"	215	207	0.23
42	A"	98	94	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.925	-0.513	0.000
C3	0.474	-1.833	0.000
C4	-0.883	-2.123	0.000
C5	-1.802	-1.073	0.000
C6	-1.369	0.243	0.000
O7	0.326	1.850	0.000
C8	1.693	2.198	0.000
H9	1.991	-0.317	0.000
H10	1.202	-2.638	0.000
H11	-1.226	-3.153	0.000
H12	-2.868	-1.282	0.000
H13	-2.070	1.071	0.000
H14	1.725	3.287	0.000
H15	2.205	1.823	0.894
H16	2.205	1.823	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3955	2.4109	2.7973	2.4127	1.3989	1.3587	2.3758	2.1644	3.3899	3.8826	3.3932	2.1392	3.2509	2.7078	2.7078
C2	1.3955		1.3945	2.4212	2.7842	2.4155	2.4385	2.8178	1.0838	2.1429	3.4049	3.8704	3.3885	3.8832	2.8102	2.8102
C3	2.4109	1.3945		1.3877	2.3991	2.7750	3.6859	4.2109	2.1448	1.0863	2.1518	3.3865	3.8599	5.2699	4.1429	4.1429
C4	2.7973	2.4212	1.3877		1.3950	2.4147	4.1531	5.0306	3.3947	2.1483	1.0853	2.1551	3.4069	6.0055	5.0903	5.0903
C5	2.4127	2.7842	2.3991	1.3950		1.3851	3.6158	4.7870	3.8679	3.3876	2.1581	1.0862	2.1604	5.6078	5.0246	5.0246
C6	1.3989	2.4155	2.7750	2.4147	1.3851		2.3360	3.6330	3.4063	3.8613	3.3983	2.1384	1.0851	4.3404	4.0091	4.0091
O7	1.3587	2.4385	3.6859	4.1531	3.6158	2.3360		1.4108	2.7333	4.5734	5.2381	4.4736	2.5196	2.0053	2.0815	2.0815
C8	2.3758	2.8178	4.2109	5.0306	4.7870	3.6330	1.4108		2.5325	4.8610	6.0950	5.7372	3.9284	1.0892	1.0963	1.0963
H9	2.1644	1.0838	2.1448	3.3947	3.8679	3.4063	2.7333	2.5325		2.4517	4.2883	4.9541	4.2919	3.6134	2.3294	2.3294
H10	3.3899	2.1429	1.0863	2.1483	3.3876	3.8613	4.5734	4.8610	2.4517		2.4818	4.2900	4.9461	5.9479	4.6595	4.6595
H11	3.8826	3.4049	2.1518	1.0853	2.1581	3.3983	5.2381	6.0950	4.2883	2.4818		2.4890	4.3070	7.0833	6.1100	6.1100
H12	3.3932	3.8704	3.3865	2.1551	1.0862	2.1384	4.4736	5.7372	4.9541	4.2900	2.4890		2.4846	6.4786	6.0151	6.0151
H13	2.1392	3.3885	3.8599	3.4069	2.1604	1.0851	2.5196	3.9284	4.2919	4.9461	4.3070	2.4846		4.3949	4.4323	4.4323
H14	3.2509	3.8832	5.2699	6.0055	5.6078	4.3404	2.0053	1.0892	3.6134	5.9479	7.0833	6.4786	4.3949		1.7807	1.7807
H15	2.7078	2.8102	4.1429	5.0903	5.0246	4.0091	2.0815	1.0963	2.3294	4.6595	6.1100	6.0151	4.4323	1.7807		1.7880
H16	2.7078	2.8102	4.1429	5.0903	5.0246	4.0091	2.0815	1.0963	2.3294	4.6595	6.1100	6.0151	4.4323	1.7807	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.561	C1	C2	H9	121.103
C1	C6	C5	120.138	C1	C6	H13	118.349
C1	O7	C8	118.137	C2	C1	C6	119.625
C2	C1	O7	124.588	C2	C3	C4	120.977
C2	C3	H10	118.974	C3	C2	H9	119.337
C3	C4	C5	119.115	C3	C4	H11	120.460
C4	C3	H10	120.050	C4	C5	C6	120.584
C4	C5	H12	120.076	C5	C4	H11	120.425
C5	C6	H13	121.513	C6	C1	O7	115.786
C6	C5	H12	119.340	O7	C8	H14	105.951
O7	C8	H15	111.631	O7	C8	H16	111.631
H14	C8	H15	109.134	H14	C8	H16	109.134
H15	C8	H16	109.265

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3PW91/6-311G*

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	0.265
2	C	-0.294
3	C	-0.199
4	C	-0.210
5	C	-0.202
6	C	-0.236
7	O	-0.342
8	C	-0.500
9	H	0.223
10	H	0.200
11	H	0.198
12	H	0.201
13	H	0.213
14	H	0.239
15	H	0.222
16	H	0.222

	x	y	z	Total
	1.361	0.156	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	13.271	1.486	0.000
y	1.486	14.538	0.000
z	0.000	0.000	5.891

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)