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	hartrees
Energy at 0K	-346.414861
Energy at 298.15K	-346.423834
HF Energy	-346.414861
Nuclear repulsion energy	346.238086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3097	4.43
2	A'	3237	3091	9.35
3	A'	3230	3084	18.86
4	A'	3214	3069	10.43
5	A'	3207	3062	1.77
6	A'	3179	3035	19.27
7	A'	3032	2895	55.84
8	A'	1679	1603	88.69
9	A'	1659	1584	20.83
10	A'	1546	1476	113.94
11	A'	1511	1443	28.87
12	A'	1498	1430	10.02
13	A'	1478	1411	5.06
14	A'	1396	1333	23.89
15	A'	1342	1281	2.28
16	A'	1313	1254	220.95
17	A'	1211	1156	6.32
18	A'	1199	1145	10.68
19	A'	1181	1127	1.80
20	A'	1113	1063	18.28
21	A'	1102	1052	39.63
22	A'	1056	1008	2.82
23	A'	1012	967	0.36
24	A'	810	773	15.73
25	A'	626	598	0.48
26	A'	562	537	5.82
27	A'	450	430	0.91
28	A'	262	250	2.75
29	A"	3103	2962	37.07
30	A"	1497	1429	9.30
31	A"	1177	1124	0.70
32	A"	995	950	0.10
33	A"	975	931	0.07
34	A"	898	857	7.28
35	A"	832	795	0.21
36	A"	767	733	77.29
37	A"	701	669	24.66
38	A"	520	497	11.11
39	A"	424	405	0.01
40	A"	281	269	0.40
41	A"	214	204	0.21
42	A"	97	93	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	0.924	-0.512	0.000
C3	0.464	-1.833	0.000
C4	-0.897	-2.117	0.000
C5	-1.813	-1.060	0.000
C6	-1.374	0.257	0.000
O7	0.341	1.848	0.000
C8	1.711	2.174	0.000
H9	1.991	-0.317	0.000
H10	1.190	-2.642	0.000
H11	-1.245	-3.146	0.000
H12	-2.881	-1.265	0.000
H13	-2.072	1.088	0.000
H14	1.764	3.264	0.000
H15	2.218	1.790	0.895
H16	2.218	1.790	-0.895

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3968	2.4138	2.8002	2.4152	1.4021	1.3558	2.3688	2.1661	3.3934	3.8860	3.3971	2.1446	3.2487	2.7008	2.7008
C2	1.3968		1.3985	2.4269	2.7914	2.4231	2.4309	2.7993	1.0852	2.1466	3.4114	3.8782	3.3967	3.8683	2.7885	2.7885
C3	2.4138	1.3985		1.3905	2.4057	2.7835	3.6830	4.1967	2.1515	1.0870	2.1550	3.3932	3.8692	5.2599	4.1234	4.1234
C4	2.8002	2.4269	1.3905		1.3996	2.4214	4.1537	5.0214	3.4029	2.1522	1.0858	2.1594	3.4144	6.0027	5.0763	5.0763
C5	2.4152	2.7914	2.4057	1.3996		1.3877	3.6187	4.7830	3.8764	3.3953	2.1623	1.0869	2.1637	5.6114	5.0175	5.0175
C6	1.4021	2.4231	2.7835	2.4214	1.3877		2.3396	3.6322	3.4139	3.8704	3.4049	2.1413	1.0859	4.3461	4.0070	4.0070
O7	1.3558	2.4309	3.6830	4.1537	3.6187	2.3396		1.4079	2.7221	4.5696	5.2393	4.4798	2.5298	2.0072	2.0803	2.0803
C8	2.3688	2.7993	4.1967	5.0214	4.7830	3.6322	1.4079		2.5072	4.8444	6.0857	5.7365	3.9354	1.0909	1.0981	1.0981
H9	2.1661	1.0852	2.1515	3.4029	3.8764	3.4139	2.7221	2.5072		2.4590	4.2979	4.9633	4.2996	3.5882	2.3003	2.3003
H10	3.3934	2.1466	1.0870	2.1522	3.3953	3.8704	4.5696	4.8444	2.4590		2.4866	4.2979	4.9561	5.9337	4.6368	4.6368
H11	3.8860	3.4114	2.1550	1.0858	2.1623	3.4049	5.2393	6.0857	4.2979	2.4866		2.4929	4.3144	7.0804	6.0953	6.0953
H12	3.3971	3.8782	3.3932	2.1594	1.0869	2.1413	4.4798	5.7365	4.9633	4.2979	2.4929		2.4884	6.4868	6.0110	6.0110
H13	2.1446	3.3967	3.8692	3.4144	2.1637	1.0859	2.5298	3.9354	4.2996	4.9561	4.3144	2.4884		4.4096	4.4384	4.4384
H14	3.2487	3.8683	5.2599	6.0027	5.6114	4.3461	2.0072	1.0909	3.5882	5.9337	7.0804	6.4868	4.4096		1.7832	1.7832
H15	2.7008	2.7885	4.1234	5.0763	5.0175	4.0070	2.0803	1.0981	2.3003	4.6368	6.0953	6.0110	4.4384	1.7832		1.7892
H16	2.7008	2.7885	4.1234	5.0763	5.0175	4.0070	2.0803	1.0981	2.3003	4.6368	6.0953	6.0110	4.4384	1.7832	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.430	C1	C2	H9	121.045
C1	C6	C5	119.932	C1	C6	H13	118.525
C1	O7	C8	117.979	C2	C1	C6	119.925
C2	C1	O7	124.030	C2	C3	C4	120.958
C2	C3	H10	118.926	C3	C2	H9	119.525
C3	C4	C5	119.134	C3	C4	H11	120.477
C4	C3	H10	120.117	C4	C5	C6	120.621
C4	C5	H12	120.037	C5	C4	H11	120.388
C5	C6	H13	121.543	C6	C1	O7	116.045
C6	C5	H12	119.342	O7	C8	H14	106.194
O7	C8	H15	111.627	O7	C8	H16	111.627
H14	C8	H15	109.096	H14	C8	H16	109.096
H15	C8	H16	109.114

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.417
2	C	0.507
3	C	-0.517
4	C	-0.086
5	C	-0.235
6	C	0.007
7	O	-0.316
8	C	-0.197
9	H	0.146
10	H	0.154
11	H	0.151
12	H	0.155
13	H	0.160
14	H	0.169
15	H	0.160
16	H	0.160

	x	y	z	Total
	1.375	0.105	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	14.044	1.413	0.000
y	1.413	15.317	0.000
z	0.000	0.000	7.764

<r²>	273.491
(<r²>)^1/2	16.538

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)