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	hartrees
Energy at 0K	-60.241367
Energy at 298.15K	-60.250275
Nuclear repulsion energy	176.539490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3110	1.02
2	A'	3187	3106	31.73
3	A'	3174	3093	46.68
4	A'	3154	3074	21.40
5	A'	3144	3064	1.13
6	A'	3132	3052	32.78
7	A'	2973	2897	62.76
8	A'	1628	1586	61.79
9	A'	1610	1569	21.42
10	A'	1516	1478	13.38
11	A'	1510	1471	86.23
12	A'	1477	1440	14.76
13	A'	1470	1433	2.67
14	A'	1357	1322	5.93
15	A'	1339	1305	6.46
16	A'	1241	1209	187.79
17	A'	1198	1168	31.16
18	A'	1187	1156	0.60
19	A'	1186	1155	11.93
20	A'	1093	1065	9.61
21	A'	1034	1008	24.96
22	A'	1019	993	23.49
23	A'	993	967	9.08
24	A'	769	749	15.49
25	A'	625	609	0.44
26	A'	543	530	8.03
27	A'	432	421	0.91
28	A'	240	234	3.76
29	A"	3056	2979	58.94
30	A"	1507	1469	8.91
31	A"	1148	1119	0.31
32	A"	1007	981	0.25
33	A"	988	962	0.00
34	A"	920	897	8.22
35	A"	857	835	0.10
36	A"	781	761	101.36
37	A"	694	676	12.31
38	A"	517	504	6.99
39	A"	426	415	0.00
40	A"	270	263	1.33
41	A"	205	200	0.27
42	A"	94	92	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.522	0.000
C2	0.932	-0.544	0.000
C3	0.454	-1.878	0.000
C4	-0.931	-2.150	0.000
C5	-1.852	-1.071	0.000
C6	-1.393	0.261	0.000
O7	0.356	1.887	0.000
C8	1.774	2.237	0.000
H9	2.002	-0.357	0.000
H10	1.171	-2.697	0.000
H11	-1.288	-3.177	0.000
H12	-2.922	-1.268	0.000
H13	-2.080	1.102	0.000
H14	1.800	3.329	0.000
H15	2.279	1.856	0.899
H16	2.279	1.856	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4158	2.4423	2.8291	2.4426	1.4170	1.4103	2.4679	2.1861	3.4253	3.9165	3.4264	2.1592	3.3345	2.7897	2.7897
C2	1.4158		1.4171	2.4596	2.8333	2.4601	2.4978	2.9058	1.0856	2.1665	3.4443	3.9215	3.4323	3.9688	2.8949	2.8949
C3	2.4423	1.4171		1.4114	2.4428	2.8256	3.7657	4.3218	2.1697	1.0884	2.1734	3.4309	3.9116	5.3779	4.2518	4.2518
C4	2.8291	2.4596	1.4114		1.4181	2.4542	4.2364	5.1540	3.4370	2.1717	1.0874	2.1778	3.4487	6.1214	5.2111	5.2111
C5	2.4426	2.8333	2.4428	1.4181		1.4087	3.6907	4.9085	3.9188	3.4319	2.1793	1.0882	2.1852	5.7179	5.1419	5.1419
C6	1.4170	2.4601	2.8256	2.4542	1.4087		2.3877	3.7332	3.4501	3.9140	3.4387	2.1619	1.0863	4.4280	4.1032	4.1032
O7	1.4103	2.4978	3.7657	4.2364	3.6907	2.3877		1.4610	2.7825	4.6555	5.3235	4.5489	2.5589	2.0410	2.1235	2.1235
C8	2.4679	2.9058	4.3218	5.1540	4.9085	3.7332	1.4610		2.6044	4.9712	6.2202	5.8599	4.0177	1.0919	1.0998	1.0998
H9	2.1861	1.0856	2.1697	3.4370	3.9188	3.4501	2.7825	2.6044		2.4832	4.3330	5.0071	4.3344	3.6915	2.4044	2.4044
H10	3.4253	2.1665	1.0884	2.1717	3.4319	3.9140	4.6555	4.9712	2.4832		2.5057	4.3352	4.9999	6.0588	4.7711	4.7711
H11	3.9165	3.4443	2.1734	1.0874	2.1793	3.4387	5.3235	6.2202	4.3330	2.5057		2.5124	4.3511	7.2014	6.2338	6.2338
H12	3.4264	3.9215	3.4309	2.1778	1.0882	2.1619	4.5489	5.8599	5.0071	4.3352	2.5124		2.5147	6.5896	6.1332	6.1332
H13	2.1592	3.4323	3.9116	3.4487	2.1852	1.0863	2.5589	4.0177	4.3344	4.9999	4.3511	2.5147		4.4734	4.5143	4.5143
H14	3.3345	3.9688	5.3779	6.1214	5.7179	4.4280	2.0410	1.0919	3.6915	6.0588	7.2014	6.5896	4.4734		1.7915	1.7915
H15	2.7897	2.8949	4.2518	5.2111	5.1419	4.1032	2.1235	1.0998	2.4044	4.7711	6.2338	6.1332	4.5143	1.7915		1.7983
H16	2.7897	2.8949	4.2518	5.2111	5.1419	4.1032	2.1235	1.0998	2.4044	4.7711	6.2338	6.1332	4.5143	1.7915	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.111	C1	C2	H9	121.270
C1	C6	C5	119.636	C1	C6	H13	118.611
C1	O7	C8	118.508	C2	C1	C6	120.551
C2	C1	O7	124.210	C2	C3	C4	120.818
C2	C3	H10	119.109	C3	C2	H9	119.619
C3	C4	C5	119.386	C3	C4	H11	120.317
C4	C3	H10	120.073	C4	C5	C6	120.498
C4	C5	H12	120.100	C5	C4	H11	120.297
C5	C6	H13	121.753	C6	C1	O7	115.240
C6	C5	H12	119.402	O7	C8	H14	105.242
O7	C8	H15	111.258	O7	C8	H16	111.258
H14	C8	H15	109.652	H14	C8	H16	109.652
H15	C8	H16	109.686

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/CEP-121G

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	0.096
2	C	-0.230
3	C	-0.092
4	C	-0.195
5	C	-0.092
6	C	-0.246
7	O	-0.184
8	C	-0.331
9	H	0.173
10	H	0.146
11	H	0.149
12	H	0.148
13	H	0.170
14	H	0.174
15	H	0.157
16	H	0.157

	x	y	z
x	13.916	1.575	0.000
y	1.575	15.182	0.000
z	0.000	0.000	6.264

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)