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	hartrees
Energy at 0K	-342.672135
Energy at 298.15K	-342.681609
Nuclear repulsion energy	346.596130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3071	0.51
2	A'	3399	3068	10.55
3	A'	3382	3053	24.41
4	A'	3363	3036	12.80
5	A'	3354	3027	0.80
6	A'	3314	2991	28.66
7	A'	3199	2887	31.74
8	A'	1779	1606	83.28
9	A'	1755	1584	19.88
10	A'	1692	1527	5.88
11	A'	1676	1513	93.89
12	A'	1630	1471	22.86
13	A'	1627	1468	2.99
14	A'	1504	1357	0.99
15	A'	1402	1265	247.55
16	A'	1352	1220	30.96
17	A'	1322	1193	13.12
18	A'	1301	1174	0.92
19	A'	1252	1130	8.78
20	A'	1193	1077	8.41
21	A'	1148	1036	52.56
22	A'	1130	1020	4.28
23	A'	1094	987	8.40
24	A'	852	769	15.89
25	A'	707	638	0.39
26	A'	603	545	10.66
27	A'	474	428	0.93
28	A'	255	230	4.97
29	A"	3253	2936	47.81
30	A"	1679	1515	6.67
31	A"	1272	1148	0.79
32	A"	1187	1071	3.96
33	A"	1159	1046	0.00
34	A"	1080	975	25.49
35	A"	982	887	0.05
36	A"	897	810	93.88
37	A"	811	732	41.12
38	A"	593	536	5.53
39	A"	485	438	0.02
40	A"	296	267	2.86
41	A"	228	206	0.35
42	A"	83	75	9.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.510	0.000
C2	0.906	-0.533	0.000
C3	0.449	-1.843	0.000
C4	-0.902	-2.119	0.000
C5	-1.807	-1.065	0.000
C6	-1.362	0.237	0.000
O7	0.347	1.838	0.000
C8	1.726	2.236	0.000
H9	1.959	-0.345	0.000
H10	1.161	-2.645	0.000
H11	-1.250	-3.132	0.000
H12	-2.861	-1.264	0.000
H13	-2.041	1.064	0.000
H14	1.715	3.314	0.000
H15	2.240	1.878	0.884
H16	2.240	1.878	-0.884

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3817	2.3959	2.7793	2.3974	1.3893	1.3718	2.4407	2.1377	3.3621	3.8506	3.3661	2.1150	3.2865	2.7694	2.7694
C2	1.3817		1.3877	2.4050	2.7651	2.3956	2.4354	2.8875	1.0695	2.1275	3.3770	3.8371	3.3521	3.9305	2.8935	2.8935
C3	2.3959	1.3877		1.3789	2.3868	2.7586	3.6821	4.2742	2.1269	1.0722	2.1326	3.3602	3.8279	5.3099	4.2232	4.2232
C4	2.7793	2.4050	1.3789		1.3891	2.4006	4.1485	5.0861	3.3661	2.1290	1.0712	2.1372	3.3802	6.0299	5.1601	5.1601
C5	2.3974	2.7651	2.3868	1.3891		1.3763	3.6145	4.8353	3.8345	3.3625	2.1404	1.0720	2.1417	5.6197	5.0817	5.0817
C6	1.3893	2.3956	2.7586	2.4006	1.3763		2.3412	3.6785	3.3720	3.8308	3.3709	2.1210	1.0696	4.3514	4.0558	4.0558
O7	1.3718	2.4354	3.6821	4.1485	3.6145	2.3412		1.4356	2.7136	4.5559	5.2195	4.4615	2.5102	2.0130	2.0898	2.0898
C8	2.4407	2.8875	4.2742	5.0861	4.8353	3.6785	1.4356		2.5916	4.9136	6.1375	5.7693	3.9453	1.0776	1.0831	1.0831
H9	2.1377	1.0695	2.1269	3.3661	3.8345	3.3720	2.7136	2.5916		2.4344	4.2501	4.9065	4.2412	3.6668	2.4088	2.4088
H10	3.3621	2.1275	1.0722	2.1290	3.3625	3.8308	4.5559	4.9136	2.4344		2.4597	4.2522	4.9000	5.9843	4.7332	4.7332
H11	3.8506	3.3770	2.1326	1.0712	2.1404	3.3709	5.2195	6.1375	4.2501	2.4597		2.4664	4.2694	7.0948	6.1693	6.1693
H12	3.3661	3.8371	3.3602	2.1372	1.0720	2.1210	4.4615	5.7693	4.9065	4.2522	2.4664		2.4676	6.4724	6.0555	6.0555
H13	2.1150	3.3521	3.8279	3.3802	2.1417	1.0696	2.5102	3.9453	4.2412	4.9000	4.2694	2.4676		4.3789	4.4468	4.4468
H14	3.2865	3.9305	5.3099	6.0299	5.6197	4.3514	2.0130	1.0776	3.6668	5.9843	7.0948	6.4724	4.3789		1.7653	1.7653
H15	2.7694	2.8935	4.2232	5.1601	5.0817	4.0558	2.0898	1.0831	2.4088	4.7332	6.1693	6.0555	4.4468	1.7653		1.7670
H16	2.7694	2.8935	4.2232	5.1601	5.0817	4.0558	2.0898	1.0831	2.4088	4.7332	6.1693	6.0555	4.4468	1.7653	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.794	C1	C2	H9	120.879
C1	C6	C5	120.192	C1	C6	H13	118.079
C1	O7	C8	120.757	C2	C1	C6	119.654
C2	C1	O7	124.375	C2	C3	C4	120.748
C2	C3	H10	119.184	C3	C2	H9	119.328
C3	C4	C5	119.146	C3	C4	H11	120.492
C4	C3	H10	120.068	C4	C5	C6	120.466
C4	C5	H12	119.989	C5	C4	H11	120.362
C5	C6	H13	121.729	C6	C1	O7	115.971
C6	C5	H12	119.544	O7	C8	H14	105.559
O7	C8	H15	111.370	O7	C8	H16	111.370
H14	C8	H15	109.574	H14	C8	H16	109.574
H15	C8	H16	109.317

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/3-21G*

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	0.412
2	C	-0.288
3	C	-0.224
4	C	-0.260
5	C	-0.225
6	C	-0.262
7	O	-0.735
8	C	-0.269
9	H	0.243
10	H	0.242
11	H	0.237
12	H	0.243
13	H	0.260
14	H	0.232
15	H	0.198
16	H	0.198

	x	y	z	Total
	1.611	-0.246	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	11.469	1.199	0.000
y	1.199	12.430	0.000
z	0.000	0.000	3.658

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)