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	hartrees
Energy at 0K	-346.797299
Energy at 298.15K	-346.806209
Nuclear repulsion energy	344.795953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3107	6.81
2	A'	3212	3097	9.15
3	A'	3204	3090	23.46
4	A'	3188	3074	13.16
5	A'	3181	3067	1.69
6	A'	3151	3038	21.84
7	A'	3015	2907	57.49
8	A'	1651	1592	78.16
9	A'	1633	1574	21.34
10	A'	1534	1479	84.47
11	A'	1510	1456	33.54
12	A'	1490	1437	4.96
13	A'	1479	1426	7.20
14	A'	1368	1319	20.55
15	A'	1341	1293	8.81
16	A'	1283	1237	234.87
17	A'	1206	1163	10.27
18	A'	1198	1155	12.86
19	A'	1180	1138	2.83
20	A'	1105	1066	11.04
21	A'	1071	1032	52.00
22	A'	1043	1006	3.26
23	A'	1008	972	0.98
24	A'	798	770	15.80
25	A'	627	605	0.48
26	A'	559	539	6.49
27	A'	446	430	0.95
28	A'	257	247	2.73
29	A"	3077	2967	40.91
30	A"	1498	1444	8.00
31	A"	1172	1130	0.92
32	A"	990	954	0.13
33	A"	969	934	0.05
34	A"	894	862	6.93
35	A"	829	800	0.20
36	A"	763	736	74.15
37	A"	697	672	22.05
38	A"	518	500	9.88
39	A"	424	409	0.00
40	A"	274	264	0.56
41	A"	208	201	0.11
42	A"	93	90	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.529	0.000
C2	0.930	-0.519	0.000
C3	0.473	-1.844	0.000
C4	-0.891	-2.132	0.000
C5	-1.812	-1.076	0.000
C6	-1.375	0.245	0.000
O7	0.330	1.857	0.000
C8	1.706	2.215	0.000
H9	1.995	-0.323	0.000
H10	1.200	-2.651	0.000
H11	-1.235	-3.162	0.000
H12	-2.878	-1.284	0.000
H13	-2.076	1.073	0.000
H14	1.729	3.306	0.000
H15	2.218	1.840	0.896
H16	2.218	1.840	-0.896

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4008	2.4191	2.8060	2.4203	1.4038	1.3686	2.3988	2.1691	3.3986	3.8915	3.4014	2.1464	3.2715	2.7275	2.7275
C2	1.4008		1.4009	2.4321	2.7974	2.4279	2.4504	2.8424	1.0835	2.1488	3.4159	3.8838	3.4016	3.9076	2.8333	2.8333
C3	2.4191	1.4009		1.3940	2.4104	2.7889	3.7032	4.2419	2.1518	1.0865	2.1576	3.3976	3.8740	5.3004	4.1732	4.1732
C4	2.8060	2.4321	1.3940		1.4013	2.4261	4.1717	5.0638	3.4062	2.1544	1.0855	2.1608	3.4178	6.0362	5.1228	5.1228
C5	2.4203	2.7974	2.4104	1.4013		1.3916	3.6319	4.8173	3.8808	3.3990	2.1638	1.0864	2.1658	5.6338	5.0539	5.0539
C6	1.4038	2.4279	2.7889	2.4261	1.3916		2.3463	3.6568	3.4175	3.8754	3.4096	2.1443	1.0853	4.3593	4.0314	4.0314
O7	1.3686	2.4504	3.7032	4.1717	3.6319	2.3463		1.4214	2.7425	4.5909	5.2569	4.4899	2.5307	2.0141	2.0890	2.0890
C8	2.3988	2.8424	4.2419	5.0638	4.8173	3.6568	1.4214		2.5542	4.8922	6.1285	5.7669	3.9505	1.0908	1.0975	1.0975
H9	2.1691	1.0835	2.1518	3.4062	3.8808	3.4175	2.7425	2.5542		2.4602	4.3005	4.9671	4.3039	3.6380	2.3514	2.3514
H10	3.3986	2.1488	1.0865	2.1544	3.3990	3.8754	4.5909	4.8922	2.4602		2.4885	4.3014	4.9604	5.9800	4.6911	4.6911
H11	3.8915	3.4159	2.1576	1.0855	2.1638	3.4096	5.2569	6.1285	4.3005	2.4885		2.4948	4.3178	7.1144	6.1434	6.1434
H12	3.4014	3.8838	3.3976	2.1608	1.0864	2.1443	4.4899	5.7669	4.9671	4.3014	2.4948		2.4903	6.5035	6.0439	6.0439
H13	2.1464	3.4016	3.8740	3.4178	2.1658	1.0853	2.5307	3.9505	4.3039	4.9604	4.3178	2.4903		4.4118	4.4525	4.4525
H14	3.2715	3.9076	5.3004	6.0362	5.6338	4.3593	2.0141	1.0908	3.6380	5.9800	7.1144	6.5035	4.4118		1.7855	1.7855
H15	2.7275	2.8333	4.1732	5.1228	5.0539	4.0314	2.0890	1.0975	2.3514	4.6911	6.1434	6.0439	4.4525	1.7855		1.7912
H16	2.7275	2.8333	4.1732	5.1228	5.0539	4.0314	2.0890	1.0975	2.3514	4.6911	6.1434	6.0439	4.4525	1.7855	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.407	C1	C2	H9	121.121
C1	C6	C5	119.953	C1	C6	H13	118.590
C1	O7	C8	118.571	C2	C1	C6	119.922
C2	C1	O7	124.456	C2	C3	C4	120.961
C2	C3	H10	118.965	C3	C2	H9	119.472
C3	C4	C5	119.150	C3	C4	H11	120.443
C4	C3	H10	120.074	C4	C5	C6	120.607
C4	C5	H12	120.054	C5	C4	H11	120.407
C5	C6	H13	121.457	C6	C1	O7	115.622
C6	C5	H12	119.339	O7	C8	H14	105.841
O7	C8	H15	111.408	O7	C8	H16	111.408
H14	C8	H15	109.362	H14	C8	H16	109.362
H15	C8	H16	109.377

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/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	-0.256
2	C	0.456
3	C	-0.483
4	C	-0.062
5	C	-0.181
6	C	-0.036
7	O	-0.353
8	C	-0.136
9	H	0.116
10	H	0.124
11	H	0.121
12	H	0.125
13	H	0.130
14	H	0.150
15	H	0.143
16	H	0.143

	x	y	z	Total
	1.393	0.100	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	14.293	1.445	0.000
y	1.445	15.599	0.000
z	0.000	0.000	7.923

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)