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	hartrees
Energy at 0K	-342.318649
Energy at 298.15K	-342.327116
Nuclear repulsion energy	342.041267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3106	4.95
2	A'	3504	3094	8.97
3	A'	3494	3085	10.37
4	A'	3481	3074	0.83
5	A'	3473	3067	0.12
6	A'	3473	3067	0.92
7	A'	3273	2890	10.19
8	A'	1779	1571	62.25
9	A'	1746	1542	10.55
10	A'	1657	1463	1.07
11	A'	1641	1449	111.13
12	A'	1590	1404	6.72
13	A'	1569	1385	23.70
14	A'	1431	1263	4.69
15	A'	1405	1241	94.07
16	A'	1360	1201	39.35
17	A'	1276	1126	4.20
18	A'	1245	1099	0.40
19	A'	1231	1087	5.63
20	A'	1174	1037	0.34
21	A'	1140	1007	7.42
22	A'	1112	981	1.13
23	A'	1052	929	0.35
24	A'	830	732	7.01
25	A'	643	568	0.05
26	A'	572	505	2.94
27	A'	455	402	0.27
28	A'	273	241	1.52
29	A"	3426	3026	4.03
30	A"	1635	1444	4.98
31	A"	1175	1037	0.53
32	A"	1060	936	0.16
33	A"	1041	919	0.03
34	A"	947	836	3.27
35	A"	887	783	0.10
36	A"	791	699	38.64
37	A"	740	653	4.86
38	A"	520	460	0.86
39	A"	434	383	0.02
40	A"	262	231	0.58
41	A"	198	175	0.66
42	A"	99	88	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	0.929	-0.523	0.000
C3	0.466	-1.845	0.000
C4	-0.903	-2.130	0.000
C5	-1.828	-1.072	0.000
C6	-1.388	0.250	0.000
O7	0.313	1.916	0.000
C8	1.755	2.160	0.000
H9	2.003	-0.326	0.000
H10	1.194	-2.664	0.000
H11	-1.253	-3.168	0.000
H12	-2.903	-1.283	0.000
H13	-2.098	1.084	0.000
H14	1.873	3.257	0.000
H15	2.250	1.745	0.900
H16	2.250	1.745	-0.900

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4122	2.4310	2.8195	2.4376	1.4185	1.4107	2.3878	2.1828	3.4204	3.9141	3.4287	2.1675	3.2996	2.7063	2.7063
C2	1.4122		1.4010	2.4373	2.8108	2.4430	2.5159	2.8072	1.0921	2.1578	3.4283	3.9070	3.4274	3.8963	2.7751	2.7751
C3	2.4310	1.4010		1.3986	2.4202	2.7982	3.7647	4.2075	2.1612	1.0963	2.1683	3.4157	3.8932	5.2930	4.1094	4.1094
C4	2.8195	2.4373	1.3986		1.4047	2.4294	4.2252	5.0469	3.4209	2.1649	1.0946	2.1717	3.4294	6.0607	5.0769	5.0769
C5	2.4376	2.8108	2.4202	1.4047		1.3937	3.6760	4.8252	3.9028	3.4158	2.1727	1.0962	2.1736	5.6955	5.0376	5.0376
C6	1.4185	2.4430	2.7982	2.4294	1.3937		2.3811	3.6780	3.4404	3.8945	3.4206	2.1557	1.0952	4.4359	4.0353	4.0353
O7	1.4107	2.5159	3.7647	4.2252	3.6760	2.3811		1.4626	2.8084	4.6648	5.3194	4.5366	2.5504	2.0572	2.1429	2.1429
C8	2.3878	2.8072	4.2075	5.0469	4.8252	3.6780	1.4626		2.4986	4.8567	6.1178	5.7927	4.0004	1.1037	1.1075	1.1075
H9	2.1828	1.0921	2.1612	3.4209	3.9028	3.4404	2.8084	2.4986		2.4740	4.3213	4.9990	4.3373	3.5860	2.2723	2.2723
H10	3.4204	2.1578	1.0963	2.1649	3.4158	3.8945	4.6648	4.8567	2.4740		2.4983	4.3242	4.9895	5.9604	4.6229	4.6229
H11	3.9141	3.4283	2.1683	1.0946	2.1727	3.4206	5.3194	6.1178	4.3213	2.4983		2.5049	4.3352	7.1447	6.1006	6.1006
H12	3.4287	3.9070	3.4157	2.1717	1.0962	2.1557	4.5366	5.7927	4.9990	4.3242	2.5049		2.5009	6.5900	6.0449	6.0449
H13	2.1675	3.4274	3.8932	3.4294	2.1736	1.0952	2.5504	4.0004	4.3373	4.9895	4.3352	2.5009		4.5266	4.4893	4.4893
H14	3.2996	3.8963	5.2930	6.0607	5.6955	4.4359	2.0572	1.1037	3.5860	5.9604	7.1447	6.5900	4.5266		1.7993	1.7993
H15	2.7063	2.7751	4.1094	5.0769	5.0376	4.0353	2.1429	1.1075	2.2723	4.6229	6.1006	6.0449	4.4893	1.7993		1.7998
H16	2.7063	2.7751	4.1094	5.0769	5.0376	4.0353	2.1429	1.1075	2.2723	4.6229	6.1006	6.0449	4.4893	1.7993	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.566	C1	C2	H9	120.761
C1	C6	C5	120.178	C1	C6	H13	118.584
C1	O7	C8	112.398	C2	C1	C6	119.322
C2	C1	O7	126.057	C2	C3	C4	121.053
C2	C3	H10	119.045	C3	C2	H9	119.673
C3	C4	C5	119.391	C3	C4	H11	120.356
C4	C3	H10	119.901	C4	C5	C6	120.490
C4	C5	H12	120.042	C5	C4	H11	120.253
C5	C6	H13	121.237	C6	C1	O7	114.621
C6	C5	H12	119.469	O7	C8	H14	105.717
O7	C8	H15	112.235	O7	C8	H16	112.235
H14	C8	H15	108.923	H14	C8	H16	108.923
H15	C8	H16	108.690

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B1B95/STO-3G

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	0.084
2	C	-0.113
3	C	-0.081
4	C	-0.095
5	C	-0.082
6	C	-0.098
7	O	-0.167
8	C	-0.129
9	H	0.079
10	H	0.081
11	H	0.079
12	H	0.082
13	H	0.087
14	H	0.096
15	H	0.087
16	H	0.087

	x	y	z	Total
	1.306	0.214	0.000	1.323
CHELPG
AIM
ESP

	x	y	z
x	8.630	1.399	0.000
y	1.399	9.855	0.000
z	0.000	0.000	1.789

<r²>	276.094
(<r²>)^1/2	16.616

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)