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	hartrees
Energy at 0K	-346.697517
Energy at 298.15K	-346.706512
Nuclear repulsion energy	346.620648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3093	4.88
2	A'	3245	3087	10.04
3	A'	3237	3080	21.12
4	A'	3220	3064	11.76
5	A'	3213	3057	2.04
6	A'	3181	3027	22.39
7	A'	3038	2891	51.45
8	A'	1691	1609	80.40
9	A'	1669	1588	18.23
10	A'	1559	1484	101.52
11	A'	1525	1451	34.18
12	A'	1509	1436	7.58
13	A'	1490	1418	9.81
14	A'	1397	1329	28.62
15	A'	1350	1284	6.22
16	A'	1322	1258	206.73
17	A'	1219	1160	4.29
18	A'	1206	1148	10.56
19	A'	1187	1130	1.77
20	A'	1119	1065	18.81
21	A'	1110	1056	35.88
22	A'	1062	1011	1.73
23	A'	1016	967	0.25
24	A'	813	774	14.85
25	A'	628	598	0.39
26	A'	564	536	5.61
27	A'	451	430	0.87
28	A'	262	249	2.57
29	A"	3107	2957	40.21
30	A"	1509	1436	6.61
31	A"	1186	1129	0.48
32	A"	995	947	0.22
33	A"	972	925	0.06
34	A"	901	858	8.20
35	A"	837	796	0.03
36	A"	773	735	62.99
37	A"	708	674	14.27
38	A"	524	499	5.52
39	A"	426	405	0.01
40	A"	284	270	0.50
41	A"	217	207	0.49
42	A"	97	92	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.927	-0.512	0.000
C3	0.475	-1.831	0.000
C4	-0.883	-2.121	0.000
C5	-1.802	-1.071	0.000
C6	-1.369	0.245	0.000
O7	0.325	1.850	0.000
C8	1.691	2.192	0.000
H9	1.991	-0.312	0.000
H10	1.202	-2.636	0.000
H11	-1.225	-3.150	0.000
H12	-2.867	-1.281	0.000
H13	-2.069	1.073	0.000
H14	1.731	3.281	0.000
H15	2.203	1.814	0.892
H16	2.203	1.814	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3955	2.4094	2.7954	2.4116	1.3989	1.3580	2.3698	2.1625	3.3877	3.8795	3.3914	2.1386	3.2489	2.7011	2.7011
C2	1.3955		1.3944	2.4218	2.7858	2.4177	2.4373	2.8093	1.0827	2.1418	3.4042	3.8708	3.3891	3.8766	2.7988	2.7988
C3	2.4094	1.3944		1.3882	2.3999	2.7763	3.6838	4.2023	2.1461	1.0851	2.1511	3.3861	3.8600	5.2635	4.1313	4.1313
C4	2.7954	2.4218	1.3882		1.3951	2.4153	4.1505	5.0223	3.3958	2.1477	1.0840	2.1542	3.4067	6.0008	5.0797	5.0797
C5	2.4116	2.7858	2.3999	1.3951		1.3855	3.6135	4.7799	3.8684	3.3871	2.1570	1.0850	2.1605	5.6056	5.0163	5.0163
C6	1.3989	2.4177	2.7763	2.4153	1.3855		2.3336	3.6269	3.4063	3.8614	3.3976	2.1377	1.0839	4.3392	4.0027	4.0027
O7	1.3580	2.4373	3.6838	4.1505	3.6135	2.3336		1.4083	2.7300	4.5708	5.2343	4.4706	2.5168	2.0062	2.0802	2.0802
C8	2.3698	2.8093	4.2023	5.0223	4.7799	3.6269	1.4083		2.5220	4.8522	6.0853	5.7297	3.9229	1.0895	1.0964	1.0964
H9	2.1625	1.0827	2.1461	3.3958	3.8684	3.4063	2.7300	2.5220		2.4538	4.2887	4.9534	4.2899	3.6021	2.3155	2.3155
H10	3.3877	2.1418	1.0851	2.1477	3.3871	3.8614	4.5708	4.8522	2.4538		2.4807	4.2884	4.9449	5.9399	4.6473	4.6473
H11	3.8795	3.4042	2.1511	1.0840	2.1570	3.3976	5.2343	6.0853	4.2887	2.4807		2.4875	4.3058	7.0771	6.0979	6.0979
H12	3.3914	3.8708	3.3861	2.1542	1.0850	2.1377	4.4706	5.7297	4.9534	4.2884	2.4875		2.4849	6.4766	6.0065	6.0065
H13	2.1386	3.3891	3.8600	3.4067	2.1605	1.0839	2.5168	3.9229	4.2899	4.9449	4.3058	2.4849		4.3952	4.4271	4.4271
H14	3.2489	3.8766	5.2635	6.0008	5.6056	4.3392	2.0062	1.0895	3.6021	5.9399	7.0771	6.4766	4.3952		1.7806	1.7806
H15	2.7011	2.7988	4.1313	5.0797	5.0163	4.0027	2.0802	1.0964	2.3155	4.6473	6.0979	6.0065	4.4271	1.7806		1.7850
H16	2.7011	2.7988	4.1313	5.0797	5.0163	4.0027	2.0802	1.0964	2.3155	4.6473	6.0979	6.0065	4.4271	1.7806	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.441	C1	C2	H9	121.011
C1	C6	C5	120.021	C1	C6	H13	118.391
C1	O7	C8	117.877	C2	C1	C6	119.807
C2	C1	O7	124.539	C2	C3	C4	120.998
C2	C3	H10	118.962	C3	C2	H9	119.548
C3	C4	C5	119.142	C3	C4	H11	120.449
C4	C3	H10	120.040	C4	C5	C6	120.592
C4	C5	H12	120.073	C5	C4	H11	120.410
C5	C6	H13	121.588	C6	C1	O7	115.654
C6	C5	H12	119.335	O7	C8	H14	106.175
O7	C8	H15	111.705	O7	C8	H16	111.705
H14	C8	H15	109.096	H14	C8	H16	109.096
H15	C8	H16	108.979

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: mPW1PW91/6-31G**

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	0.349
2	C	-0.174
3	C	-0.136
4	C	-0.133
5	C	-0.131
6	C	-0.154
7	O	-0.526
8	C	-0.152
9	H	0.125
10	H	0.126
11	H	0.122
12	H	0.127
13	H	0.136
14	H	0.152
15	H	0.135
16	H	0.135

	x	y	z	Total
	1.321	0.117	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	12.788	1.450	0.000
y	1.450	14.059	0.000
z	0.000	0.000	4.987

<r²>	272.165
(<r²>)^1/2	16.497

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)