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	hartrees
Energy at 0K	-345.770012
Energy at 298.15K	-345.778470
HF Energy	-344.604788
Nuclear repulsion energy	345.411875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3094	4.67
2	A'	3281	3082	10.78
3	A'	3274	3075	14.04
4	A'	3259	3061	9.25
5	A'	3257	3059	18.09
6	A'	3251	3054	2.42
7	A'	3102	2914	50.32
8	A'	1675	1574	64.45
9	A'	1658	1557	17.90
10	A'	1561	1466	1.20
11	A'	1552	1458	109.78
12	A'	1513	1421	12.62
13	A'	1505	1414	2.74
14	A'	1473	1384	8.84
15	A'	1361	1279	0.70
16	A'	1304	1225	239.91
17	A'	1227	1152	9.59
18	A'	1218	1144	10.45
19	A'	1200	1127	2.05
20	A'	1120	1052	10.30
21	A'	1086	1020	44.45
22	A'	1055	991	3.78
23	A'	1018	956	0.79
24	A'	802	753	16.60
25	A'	626	588	0.40
26	A'	558	524	5.75
27	A'	445	418	0.81
28	A'	265	249	2.82
29	A"	3190	2996	34.50
30	A"	1538	1444	6.85
31	A"	1190	1118	1.68
32	A"	900	846	0.00
33	A"	889	835	0.72
34	A"	836	785	0.48
35	A"	803	755	1.14
36	A"	724	680	113.59
37	A"	488	459	6.20
38	A"	387	364	0.01
39	A"	335	315	2.06
40	A"	263	247	0.00
41	A"	190	179	0.07
42	A"	70	66	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	0.928	-0.516	0.000
C3	0.468	-1.838	0.000
C4	-0.895	-2.123	0.000
C5	-1.815	-1.067	0.000
C6	-1.373	0.253	0.000
O7	0.329	1.863	0.000
C8	1.717	2.185	0.000
H9	1.991	-0.325	0.000
H10	1.191	-2.645	0.000
H11	-1.240	-3.148	0.000
H12	-2.877	-1.271	0.000
H13	-2.068	1.082	0.000
H14	1.763	3.268	0.000
H15	2.210	1.796	0.892
H16	2.210	1.796	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3988	2.4147	2.8000	2.4173	1.4010	1.3727	2.3843	2.1669	3.3910	3.8815	3.3948	2.1401	3.2561	2.6984	2.6984
C2	1.3988		1.4002	2.4305	2.7977	2.4265	2.4532	2.8134	1.0796	2.1449	3.4099	3.8799	3.3956	3.8749	2.7896	2.7896
C3	2.4147	1.4002		1.3931	2.4099	2.7864	3.7041	4.2124	2.1469	1.0824	2.1523	3.3934	3.8679	5.2680	4.1274	4.1274
C4	2.8000	2.4305	1.3931		1.3998	2.4227	4.1695	5.0376	3.4004	2.1504	1.0815	2.1569	3.4120	6.0104	5.0786	5.0786
C5	2.4173	2.7977	2.4099	1.3998		1.3912	3.6304	4.8004	3.8772	3.3942	2.1589	1.0823	2.1634	5.6203	5.0187	5.0187
C6	1.4010	2.4265	2.7864	2.4227	1.3912		2.3436	3.6445	3.4134	3.8688	3.4029	2.1411	1.0817	4.3506	4.0022	4.0022
O7	1.3727	2.4532	3.7041	4.1695	3.6304	2.3436		1.4244	2.7473	4.5893	5.2507	4.4841	2.5214	2.0072	2.0827	2.0827
C8	2.3843	2.8134	4.2124	5.0376	4.8004	3.6445	1.4244		2.5244	4.8580	6.0973	5.7491	3.9423	1.0844	1.0908	1.0908
H9	2.1669	1.0796	2.1469	3.4004	3.8772	3.4134	2.7473	2.5244		2.4541	4.2903	4.9594	4.2957	3.6002	2.3108	2.3108
H10	3.3910	2.1449	1.0824	2.1504	3.3942	3.8688	4.5893	4.8580	2.4541		2.4819	4.2935	4.9502	5.9405	4.6424	4.6424
H11	3.8815	3.4099	2.1523	1.0815	2.1589	3.4029	5.2507	6.0973	4.2903	2.4819		2.4905	4.3098	7.0837	6.0938	6.0938
H12	3.3948	3.8799	3.3934	2.1569	1.0823	2.1411	4.4841	5.7491	4.9594	4.2935	2.4905		2.4884	6.4913	6.0070	6.0070
H13	2.1401	3.3956	3.8679	3.4120	2.1634	1.0817	2.5214	3.9423	4.2957	4.9502	4.3098	2.4884		4.4107	4.4280	4.4280
H14	3.2561	3.8749	5.2680	6.0104	5.6203	4.3506	2.0072	1.0844	3.6002	5.9405	7.0837	6.4913	4.4107		1.7787	1.7787
H15	2.6984	2.7896	4.1274	5.0786	5.0187	4.0022	2.0827	1.0908	2.3108	4.6424	6.0938	6.0070	4.4280	1.7787		1.7835
H16	2.6984	2.7896	4.1274	5.0786	5.0187	4.0022	2.0827	1.0908	2.3108	4.6424	6.0938	6.0070	4.4280	1.7787	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.240	C1	C2	H9	121.390
C1	C6	C5	119.932	C1	C6	H13	118.518
C1	O7	C8	116.934	C2	C1	C6	120.145
C2	C1	O7	124.533	C2	C3	C4	120.944
C2	C3	H10	118.974	C3	C2	H9	119.370
C3	C4	C5	119.275	C3	C4	H11	120.333
C4	C3	H10	120.082	C4	C5	C6	120.464
C4	C5	H12	120.146	C5	C4	H11	120.393
C5	C6	H13	121.550	C6	C1	O7	115.321
C6	C5	H12	119.390	O7	C8	H14	105.466
O7	C8	H15	111.097	O7	C8	H16	111.097
H14	C8	H15	109.711	H14	C8	H16	109.711
H15	C8	H16	109.676

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/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	-0.455
2	C	0.332
3	C	-0.338
4	C	-0.160
5	C	-0.202
6	C	0.110
7	O	-0.467
8	C	-0.055
9	H	0.167
10	H	0.168
11	H	0.167
12	H	0.171
13	H	0.180
14	H	0.139
15	H	0.123
16	H	0.123

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)