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	hartrees
Energy at 0K	-346.899458
Energy at 298.15K	-346.908447
Nuclear repulsion energy	346.332638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3100	6.10
2	A'	3195	3089	10.86
3	A'	3188	3082	21.05
4	A'	3172	3066	11.95
5	A'	3165	3059	1.79
6	A'	3127	3023	22.37
7	A'	3002	2902	51.05
8	A'	1646	1591	69.68
9	A'	1628	1574	20.89
10	A'	1535	1484	83.90
11	A'	1509	1459	28.62
12	A'	1493	1443	4.61
13	A'	1478	1429	9.04
14	A'	1363	1318	10.69
15	A'	1337	1292	28.36
16	A'	1278	1235	215.09
17	A'	1206	1166	7.81
18	A'	1199	1159	16.37
19	A'	1181	1142	3.16
20	A'	1107	1070	9.86
21	A'	1070	1034	54.10
22	A'	1045	1010	2.98
23	A'	1016	982	1.72
24	A'	801	774	14.71
25	A'	632	610	0.47
26	A'	562	543	6.45
27	A'	448	434	0.84
28	A'	257	248	2.28
29	A"	3056	2954	39.38
30	A"	1495	1446	7.04
31	A"	1175	1136	1.06
32	A"	996	963	0.19
33	A"	978	945	0.02
34	A"	906	876	7.69
35	A"	836	808	0.07
36	A"	773	747	54.51
37	A"	711	687	25.58
38	A"	523	506	8.94
39	A"	427	413	0.00
40	A"	272	263	0.47
41	A"	209	202	0.11
42	A"	97	94	4.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	0.922	-0.519	0.000
C3	0.466	-1.835	0.000
C4	-0.891	-2.120	0.000
C5	-1.806	-1.068	0.000
C6	-1.369	0.245	0.000
O7	0.333	1.849	0.000
C8	1.706	2.201	0.000
H9	1.983	-0.324	0.000
H10	1.188	-2.641	0.000
H11	-1.236	-3.145	0.000
H12	-2.868	-1.274	0.000
H13	-2.067	1.071	0.000
H14	1.737	3.288	0.000
H15	2.217	1.826	0.891
H16	2.217	1.826	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3942	2.4081	2.7934	2.4097	1.3977	1.3631	2.3900	2.1584	3.3838	3.8746	3.3870	2.1369	3.2617	2.7193	2.7193
C2	1.3942		1.3935	2.4190	2.7823	2.4146	2.4399	2.8307	1.0793	2.1390	3.3989	3.8644	3.3848	3.8928	2.8230	2.8230
C3	2.4081	1.3935		1.3863	2.3973	2.7736	3.6869	4.2229	2.1418	1.0822	2.1471	3.3806	3.8546	5.2786	4.1554	4.1554
C4	2.7934	2.4190	1.3863		1.3938	2.4128	4.1538	5.0418	3.3895	2.1436	1.0812	2.1503	3.4006	6.0129	5.1016	5.1016
C5	2.4097	2.7823	2.3973	1.3938		1.3840	3.6174	4.7981	3.8615	3.3818	2.1533	1.0821	2.1551	5.6151	5.0351	5.0351
C6	1.3977	2.4146	2.7736	2.4128	1.3840		2.3388	3.6444	3.4002	3.8558	3.3923	2.1343	1.0812	4.3484	4.0188	4.0188
O7	1.3631	2.4399	3.6869	4.1538	3.6174	2.3388		1.4173	2.7288	4.5708	5.2346	4.4724	2.5227	2.0105	2.0839	2.0839
C8	2.3900	2.8307	4.2229	5.0418	4.7981	3.6444	1.4173		2.5406	4.8699	6.1021	5.7446	3.9381	1.0868	1.0935	1.0935
H9	2.1584	1.0793	2.1418	3.3895	3.8615	3.4002	2.7288	2.5406		2.4496	4.2803	4.9436	4.2835	3.6201	2.3393	2.3393
H10	3.3838	2.1390	1.0822	2.1436	3.3818	3.8558	4.5708	4.8699	2.4496		2.4759	4.2803	4.9368	5.9541	4.6699	4.6699
H11	3.8746	3.3989	2.1471	1.0812	2.1533	3.3923	5.2346	6.1021	4.2803	2.4759		2.4826	4.2968	7.0866	6.1177	6.1177
H12	3.3870	3.8644	3.3806	2.1503	1.0821	2.1343	4.4724	5.7446	4.9436	4.2803	2.4826		2.4783	6.4825	6.0218	6.0218
H13	2.1369	3.3848	3.8546	3.4006	2.1551	1.0812	2.5227	3.9381	4.2835	4.9368	4.2968	2.4783		4.4029	4.4397	4.4397
H14	3.2617	3.8928	5.2786	6.0129	5.6151	4.3484	2.0105	1.0868	3.6201	5.9541	7.0866	6.4825	4.4029		1.7775	1.7775
H15	2.7193	2.8230	4.1554	5.1016	5.0351	4.0188	2.0839	1.0935	2.3393	4.6699	6.1177	6.0218	4.4397	1.7775		1.7821
H16	2.7193	2.8230	4.1554	5.1016	5.0351	4.0188	2.0839	1.0935	2.3393	4.6699	6.1177	6.0218	4.4397	1.7775	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.504	C1	C2	H9	121.001
C1	C6	C5	120.056	C1	C6	H13	118.531
C1	O7	C8	118.529	C2	C1	C6	119.731
C2	C1	O7	124.473	C2	C3	C4	120.963
C2	C3	H10	119.003	C3	C2	H9	119.494
C3	C4	C5	119.152	C3	C4	H11	120.452
C4	C3	H10	120.034	C4	C5	C6	120.594
C4	C5	H12	120.039	C5	C4	H11	120.396
C5	C6	H13	121.414	C6	C1	O7	115.796
C6	C5	H12	119.367	O7	C8	H14	106.065
O7	C8	H15	111.550	O7	C8	H16	111.550
H14	C8	H15	109.224	H14	C8	H16	109.224
H15	C8	H16	109.149

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/cc-pVTZ

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	0.229
2	C	-0.195
3	C	-0.105
4	C	-0.130
5	C	-0.096
6	C	-0.141
7	O	-0.245
8	C	-0.101
9	H	0.098
10	H	0.105
11	H	0.102
12	H	0.105
13	H	0.107
14	H	0.113
15	H	0.077
16	H	0.077

	x	y	z	Total
	1.284	0.188	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	14.110	1.605	0.000
y	1.605	15.344	0.000
z	0.000	0.000	6.923

<r²>	273.926
(<r²>)^1/2	16.551

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)