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	hartrees
Energy at 0K	-346.849096
Energy at 298.15K	-346.858034
Nuclear repulsion energy	345.620992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3095	9.02
2	A'	3195	3087	16.73
3	A'	3186	3079	35.16
4	A'	3170	3063	16.88
5	A'	3162	3055	1.59
6	A'	3140	3034	29.69
7	A'	3007	2906	55.81
8	A'	1652	1597	69.65
9	A'	1631	1576	19.59
10	A'	1539	1487	64.10
11	A'	1524	1473	52.89
12	A'	1496	1446	9.02
13	A'	1489	1439	7.00
14	A'	1364	1318	11.00
15	A'	1339	1294	30.21
16	A'	1281	1237	211.53
17	A'	1215	1174	9.19
18	A'	1201	1160	15.32
19	A'	1182	1143	3.73
20	A'	1106	1069	11.28
21	A'	1072	1036	54.80
22	A'	1045	1010	2.30
23	A'	1012	978	1.44
24	A'	800	773	15.98
25	A'	631	610	0.45
26	A'	562	543	6.49
27	A'	447	432	0.99
28	A'	257	248	2.50
29	A"	3064	2961	51.17
30	A"	1512	1461	7.84
31	A"	1183	1143	0.64
32	A"	973	940	0.30
33	A"	951	919	0.04
34	A"	891	861	10.56
35	A"	825	797	0.01
36	A"	765	739	65.61
37	A"	702	678	26.46
38	A"	520	503	9.75
39	A"	425	411	0.00
40	A"	282	272	0.54
41	A"	213	206	0.16
42	A"	95	91	4.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.529	0.000
C2	0.927	-0.517	0.000
C3	0.475	-1.838	0.000
C4	-0.883	-2.129	0.000
C5	-1.804	-1.078	0.000
C6	-1.371	0.239	0.000
O7	0.324	1.854	0.000
C8	1.695	2.215	0.000
H9	1.992	-0.320	0.000
H10	1.204	-2.644	0.000
H11	-1.225	-3.159	0.000
H12	-2.869	-1.289	0.000
H13	-2.071	1.067	0.000
H14	1.717	3.303	0.000
H15	2.210	1.844	0.893
H16	2.210	1.844	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3976	2.4144	2.8008	2.4162	1.4009	1.3647	2.3913	2.1654	3.3929	3.8856	3.3963	2.1401	3.2629	2.7225	2.7225
C2	1.3976		1.3968	2.4247	2.7888	2.4193	2.4466	2.8378	1.0828	2.1446	3.4079	3.8743	3.3913	3.9010	2.8314	2.8314
C3	2.4144	1.3968		1.3896	2.4030	2.7793	3.6957	4.2331	2.1462	1.0856	2.1530	3.3896	3.8636	5.2896	4.1674	4.1674
C4	2.8008	2.4247	1.3896		1.3972	2.4180	4.1625	5.0521	3.3974	2.1496	1.0847	2.1565	3.4098	6.0229	5.1141	5.1141
C5	2.4162	2.7888	2.4030	1.3972		1.3871	3.6237	4.8057	3.8715	3.3908	2.1593	1.0855	2.1619	5.6212	5.0450	5.0450
C6	1.4009	2.4193	2.7793	2.4180	1.3871		2.3412	3.6476	3.4090	3.8649	3.4010	2.1400	1.0845	4.3499	4.0242	4.0242
O7	1.3647	2.4466	3.6957	4.1625	3.6237	2.3412		1.4177	2.7402	4.5829	5.2469	4.4806	2.5217	2.0097	2.0865	2.0865
C8	2.3913	2.8378	4.2331	5.0521	4.8057	3.6476	1.4177		2.5524	4.8835	6.1162	5.7542	3.9378	1.0886	1.0957	1.0957
H9	2.1654	1.0828	2.1462	3.3974	3.8715	3.4090	2.7402	2.5524		2.4538	4.2908	4.9570	4.2937	3.6339	2.3513	2.3513
H10	3.3929	2.1446	1.0856	2.1496	3.3908	3.8649	4.5829	4.8835	2.4538		2.4830	4.2925	4.9491	5.9692	4.6850	4.6850
H11	3.8856	3.4079	2.1530	1.0847	2.1593	3.4010	5.2469	6.1162	4.2908	2.4830		2.4900	4.3094	7.1003	6.1340	6.1340
H12	3.3963	3.8743	3.3896	2.1565	1.0855	2.1400	4.4806	5.7542	4.9570	4.2925	2.4900		2.4869	6.4898	6.0340	6.0340
H13	2.1401	3.3913	3.8636	3.4098	2.1619	1.0845	2.5217	3.9378	4.2937	4.9491	4.3094	2.4869		4.3990	4.4420	4.4420
H14	3.2629	3.9010	5.2896	6.0229	5.6212	4.3499	2.0097	1.0886	3.6339	5.9692	7.1003	6.4898	4.3990		1.7808	1.7808
H15	2.7225	2.8314	4.1674	5.1141	5.0450	4.0242	2.0865	1.0957	2.3513	4.6850	6.1340	6.0340	4.4420	1.7808		1.7868
H16	2.7225	2.8314	4.1674	5.1141	5.0450	4.0242	2.0865	1.0957	2.3513	4.6850	6.1340	6.0340	4.4420	1.7808	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.542	C1	C2	H9	121.100
C1	C6	C5	120.138	C1	C6	H13	118.324
C1	O7	C8	118.497	C2	C1	C6	119.653
C2	C1	O7	124.675	C2	C3	C4	120.961
C2	C3	H10	118.988	C3	C2	H9	119.358
C3	C4	C5	119.149	C3	C4	H11	120.452
C4	C3	H10	120.051	C4	C5	C6	120.557
C4	C5	H12	120.068	C5	C4	H11	120.399
C5	C6	H13	121.538	C6	C1	O7	115.673
C6	C5	H12	119.375	O7	C8	H14	105.871
O7	C8	H15	111.588	O7	C8	H16	111.588
H14	C8	H15	109.229	H14	C8	H16	109.229
H15	C8	H16	109.248

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/6-311G*

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	0.261
2	C	-0.280
3	C	-0.190
4	C	-0.200
5	C	-0.192
6	C	-0.224
7	O	-0.341
8	C	-0.459
9	H	0.208
10	H	0.191
11	H	0.189
12	H	0.192
13	H	0.201
14	H	0.228
15	H	0.208
16	H	0.208

	x	y	z	Total
	1.353	0.140	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	13.371	1.504	0.000
y	1.504	14.644	0.000
z	0.000	0.000	5.891

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)