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	hartrees
Energy at 0K	-346.797470
Energy at 298.15K	-346.806423
Nuclear repulsion energy	346.011457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3102	6.54
2	A'	3203	3091	11.91
3	A'	3196	3084	22.30
4	A'	3178	3067	12.46
5	A'	3171	3060	2.09
6	A'	3132	3023	23.78
7	A'	3003	2898	49.37
8	A'	1646	1588	67.27
9	A'	1625	1569	19.26
10	A'	1533	1479	75.78
11	A'	1508	1455	35.72
12	A'	1487	1435	6.36
13	A'	1478	1427	11.15
14	A'	1358	1311	27.04
15	A'	1334	1288	17.88
16	A'	1287	1242	203.77
17	A'	1210	1168	6.58
18	A'	1197	1155	13.19
19	A'	1179	1137	2.30
20	A'	1105	1066	8.58
21	A'	1078	1041	48.26
22	A'	1045	1008	1.90
23	A'	1008	973	0.64
24	A'	800	772	13.39
25	A'	625	603	0.39
26	A'	560	540	5.31
27	A'	448	432	0.78
28	A'	259	250	2.11
29	A"	3061	2954	39.26
30	A"	1491	1439	5.25
31	A"	1178	1137	1.02
32	A"	978	944	0.59
33	A"	948	915	0.10
34	A"	897	866	6.78
35	A"	839	809	0.00
36	A"	777	750	45.08
37	A"	710	686	13.34
38	A"	525	507	4.54
39	A"	424	409	0.01
40	A"	278	268	0.43
41	A"	213	206	0.26
42	A"	95	92	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	0.927	-0.515	0.000
C3	0.474	-1.835	0.000
C4	-0.885	-2.125	0.000
C5	-1.805	-1.074	0.000
C6	-1.370	0.243	0.000
O7	0.325	1.852	0.000
C8	1.695	2.203	0.000
H9	1.991	-0.316	0.000
H10	1.202	-2.640	0.000
H11	-1.227	-3.154	0.000
H12	-2.869	-1.283	0.000
H13	-2.070	1.071	0.000
H14	1.730	3.294	0.000
H15	2.211	1.826	0.893
H16	2.211	1.826	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3970	2.4123	2.7989	2.4147	1.4002	1.3616	2.3815	2.1630	3.3906	3.8830	3.3944	2.1391	3.2604	2.7141	2.7141
C2	1.3970		1.3960	2.4241	2.7883	2.4191	2.4424	2.8242	1.0822	2.1432	3.4066	3.8736	3.3905	3.8922	2.8156	2.8156
C3	2.4123	1.3960		1.3893	2.4020	2.7782	3.6904	4.2187	2.1471	1.0854	2.1523	3.3886	3.8620	5.2804	4.1500	4.1500
C4	2.7989	2.4241	1.3893		1.3964	2.4170	4.1575	5.0387	3.3977	2.1492	1.0842	2.1558	3.4087	6.0168	5.0988	5.0988
C5	2.4147	2.7883	2.4020	1.3964		1.3867	3.6197	4.7945	3.8704	3.3896	2.1582	1.0853	2.1617	5.6190	5.0336	5.0336
C6	1.4002	2.4191	2.7782	2.4170	1.3867		2.3382	3.6386	3.4072	3.8635	3.3995	2.1390	1.0841	4.3499	4.0165	4.0165
O7	1.3616	2.4424	3.6904	4.1575	3.6197	2.3382		1.4137	2.7336	4.5773	5.2414	4.4765	2.5193	2.0126	2.0865	2.0865
C8	2.3815	2.8242	4.2187	5.0387	4.7945	3.6386	1.4137		2.5358	4.8683	6.1020	5.7435	3.9312	1.0913	1.0979	1.0979
H9	2.1630	1.0822	2.1471	3.3977	3.8704	3.4072	2.7336	2.5358		2.4551	4.2908	4.9557	4.2906	3.6186	2.3311	2.3311
H10	3.3906	2.1432	1.0854	2.1492	3.3896	3.8635	4.5773	4.8683	2.4551		2.4825	4.2914	4.9473	5.9575	4.6657	4.6657
H11	3.8830	3.4066	2.1523	1.0842	2.1582	3.3995	5.2414	6.1020	4.2908	2.4825		2.4894	4.3081	7.0934	6.1174	6.1174
H12	3.3944	3.8736	3.3886	2.1558	1.0853	2.1390	4.4765	5.7435	4.9557	4.2914	2.4894		2.4864	6.4887	6.0232	6.0232
H13	2.1391	3.3905	3.8620	3.4087	2.1617	1.0841	2.5193	3.9312	4.2906	4.9473	4.3081	2.4864		4.4021	4.4376	4.4376
H14	3.2604	3.8922	5.2804	6.0168	5.6190	4.3499	2.0126	1.0913	3.6186	5.9575	7.0934	6.4887	4.4021		1.7836	1.7836
H15	2.7141	2.8156	4.1500	5.0988	5.0336	4.0165	2.0865	1.0979	2.3311	4.6657	6.1174	6.0232	4.4376	1.7836		1.7859
H16	2.7141	2.8156	4.1500	5.0988	5.0336	4.0165	2.0865	1.0979	2.3311	4.6657	6.1174	6.0232	4.4376	1.7836	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.475	C1	C2	H9	120.967
C1	C6	C5	120.095	C1	C6	H13	118.318
C1	O7	C8	118.191	C2	C1	C6	119.729
C2	C1	O7	124.590	C2	C3	C4	120.993
C2	C3	H10	118.945	C3	C2	H9	119.557
C3	C4	C5	119.145	C3	C4	H11	120.449
C4	C3	H10	120.062	C4	C5	C6	120.562
C4	C5	H12	120.100	C5	C4	H11	120.406
C5	C6	H13	121.586	C6	C1	O7	115.681
C6	C5	H12	119.337	O7	C8	H14	106.200
O7	C8	H15	111.731	O7	C8	H16	111.731
H14	C8	H15	109.124	H14	C8	H16	109.124
H15	C8	H16	108.850

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.410
2	C	-0.258
3	C	-0.089
4	C	-0.127
5	C	-0.086
6	C	-0.194
7	O	-0.265
8	C	-0.245
9	H	0.094
10	H	0.093
11	H	0.091
12	H	0.095
13	H	0.099
14	H	0.134
15	H	0.124
16	H	0.124

	x	y	z	Total
	1.229	0.179	0.000	1.242
CHELPG
AIM
ESP

	x	y	z
x	13.208	1.549	0.000
y	1.549	14.505	0.000
z	0.000	0.000	5.677

<r²>	273.546
(<r²>)^1/2	16.539

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)