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	hartrees
Energy at 0K	-346.736727
Energy at 298.15K	-346.745790
HF Energy	-346.736727
Nuclear repulsion energy	346.914267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3096	6.20
2	A'	3226	3085	8.04
3	A'	3217	3077	25.06
4	A'	3203	3063	11.58
5	A'	3193	3054	1.31
6	A'	3164	3026	24.56
7	A'	3021	2889	49.55
8	A'	1685	1611	86.93
9	A'	1664	1592	17.60
10	A'	1557	1489	95.52
11	A'	1516	1450	46.73
12	A'	1503	1438	4.53
13	A'	1485	1420	1.01
14	A'	1375	1315	4.07
15	A'	1350	1291	93.13
16	A'	1307	1251	166.77
17	A'	1227	1174	11.89
18	A'	1211	1158	0.91
19	A'	1183	1131	3.71
20	A'	1121	1073	10.16
21	A'	1103	1055	52.45
22	A'	1060	1014	1.42
23	A'	1017	973	0.80
24	A'	813	777	15.98
25	A'	632	605	0.47
26	A'	569	545	5.97
27	A'	456	436	0.88
28	A'	279	267	3.05
29	A"	3086	2952	42.90
30	A"	1496	1431	8.62
31	A"	1187	1135	0.71
32	A"	1002	959	0.09
33	A"	986	944	0.43
34	A"	908	869	9.14
35	A"	837	801	0.11
36	A"	774	741	62.39
37	A"	710	679	30.35
38	A"	526	503	10.44
39	A"	427	408	0.01
40	A"	282	270	0.38
41	A"	215	206	0.38
42	A"	94	90	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.526	0.000
C2	0.926	-0.513	0.000
C3	0.475	-1.830	0.000
C4	-0.878	-2.121	0.000
C5	-1.797	-1.075	0.000
C6	-1.366	0.239	0.000
O7	0.319	1.849	0.000
C8	1.687	2.204	0.000
H9	1.990	-0.318	0.000
H10	1.203	-2.634	0.000
H11	-1.218	-3.150	0.000
H12	-2.861	-1.285	0.000
H13	-2.066	1.065	0.000
H14	1.716	3.292	0.000
H15	2.197	1.828	0.894
H16	2.197	1.828	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3923	2.4043	2.7894	2.4070	1.3957	1.3607	2.3794	2.1618	3.3817	3.8727	3.3861	2.1348	3.2548	2.7055	2.7055
C2	1.3923		1.3926	2.4174	2.7809	2.4124	2.4388	2.8214	1.0814	2.1392	3.3990	3.8650	3.3828	3.8860	2.8097	2.8097
C3	2.4043	1.3926		1.3845	2.3947	2.7698	3.6828	4.2125	2.1407	1.0840	2.1469	3.3801	3.8525	5.2706	4.1411	4.1411
C4	2.7894	2.4174	1.3845		1.3923	2.4098	4.1470	5.0289	3.3882	2.1434	1.0833	2.1511	3.4005	6.0028	5.0846	5.0846
C5	2.4070	2.7809	2.3947	1.3923		1.3829	3.6096	4.7847	3.8621	3.3808	2.1538	1.0841	2.1570	5.6048	5.0177	5.0177
C6	1.3957	2.4124	2.7698	2.4098	1.3829		2.3307	3.6309	3.4017	3.8538	3.3917	2.1350	1.0830	4.3382	4.0020	4.0020
O7	1.3607	2.4388	3.6828	4.1470	3.6096	2.3307		1.4135	2.7364	4.5696	5.2299	4.4651	2.5104	2.0083	2.0796	2.0796
C8	2.3794	2.8214	4.2125	5.0289	4.7847	3.6309	1.4135		2.5398	4.8623	6.0914	5.7324	3.9221	1.0885	1.0956	1.0956
H9	2.1618	1.0814	2.1407	3.3882	3.8621	3.4017	2.7364	2.5398		2.4465	4.2795	4.9462	4.2852	3.6203	2.3342	2.3342
H10	3.3817	2.1392	1.0840	2.1434	3.3808	3.8538	4.5696	4.8623	2.4465		2.4754	4.2812	4.9364	5.9484	4.6585	4.6585
H11	3.8727	3.3990	2.1469	1.0833	2.1538	3.3917	5.2299	6.0914	4.2795	2.4754		2.4842	4.2992	7.0786	6.1026	6.1026
H12	3.3861	3.8650	3.3801	2.1511	1.0841	2.1350	4.4651	5.7324	4.9462	4.2812	2.4842		2.4815	6.4730	6.0058	6.0058
H13	2.1348	3.3828	3.8525	3.4005	2.1570	1.0830	2.5104	3.9221	4.2852	4.9364	4.2992	2.4815		4.3887	4.4214	4.4214
H14	3.2548	3.8860	5.2706	6.0028	5.6048	4.3382	2.0083	1.0885	3.6203	5.9484	7.0786	6.4730	4.3887		1.7814	1.7814
H15	2.7055	2.8097	4.1411	5.0846	5.0177	4.0020	2.0796	1.0956	2.3342	4.6585	6.1026	6.0058	4.4214	1.7814		1.7890
H16	2.7055	2.8097	4.1411	5.0846	5.0177	4.0020	2.0796	1.0956	2.3342	4.6585	6.1026	6.0058	4.4214	1.7814	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.382	C1	C2	H9	121.324
C1	C6	C5	120.062	C1	C6	H13	118.375
C1	O7	C8	118.105	C2	C1	C6	119.827
C2	C1	O7	124.716	C2	C3	C4	121.024
C2	C3	H10	118.955	C3	C2	H9	119.294
C3	C4	C5	119.167	C3	C4	H11	120.420
C4	C3	H10	120.021	C4	C5	C6	120.537
C4	C5	H12	120.091	C5	C4	H11	120.413
C5	C6	H13	121.562	C6	C1	O7	115.457
C6	C5	H12	119.373	O7	C8	H14	106.045
O7	C8	H15	111.327	O7	C8	H16	111.327
H14	C8	H15	109.299	H14	C8	H16	109.299
H15	C8	H16	109.462

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: wB97X-D/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	0.179
2	C	-0.165
3	C	-0.107
4	C	-0.120
5	C	-0.105
6	C	-0.113
7	O	-0.345
8	C	-0.163
9	H	0.122
10	H	0.108
11	H	0.106
12	H	0.109
13	H	0.119
14	H	0.139
15	H	0.118
16	H	0.118

	x	y	z
x	13.257	1.411	0.000
y	1.411	14.423	0.000
z	0.000	0.000	5.994

<r²>	272.291
(<r²>)^1/2	16.501

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)