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	hartrees
Energy at 0K	-344.784402
Energy at 298.15K	-344.793515
Nuclear repulsion energy	344.657268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3112	0.25
2	A'	3256	3108	7.13
3	A'	3245	3098	17.02
4	A'	3227	3080	8.42
5	A'	3219	3073	1.34
6	A'	3185	3040	16.51
7	A'	3047	2909	35.91
8	A'	1666	1590	73.23
9	A'	1638	1564	15.84
10	A'	1578	1506	4.75
11	A'	1563	1492	107.06
12	A'	1518	1449	3.17
13	A'	1508	1440	12.31
14	A'	1400	1337	1.12
15	A'	1357	1296	31.66
16	A'	1297	1238	168.71
17	A'	1245	1188	17.60
18	A'	1231	1175	6.95
19	A'	1203	1148	3.21
20	A'	1127	1076	9.09
21	A'	1069	1020	26.17
22	A'	1061	1013	16.78
23	A'	1033	986	10.40
24	A'	806	769	12.96
25	A'	655	625	0.35
26	A'	568	542	8.06
27	A'	450	429	1.26
28	A'	249	238	3.94
29	A"	3109	2968	36.23
30	A"	1562	1491	10.14
31	A"	1172	1119	0.07
32	A"	1045	998	2.36
33	A"	1021	974	0.00
34	A"	957	913	18.99
35	A"	870	831	0.01
36	A"	809	772	61.18
37	A"	739	706	53.31
38	A"	540	516	9.29
39	A"	442	422	0.03
40	A"	284	271	1.08
41	A"	221	211	0.72
42	A"	97	92	7.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	0.908	-0.531	0.000
C3	0.443	-1.846	0.000
C4	-0.920	-2.117	0.000
C5	-1.827	-1.054	0.000
C6	-1.373	0.256	0.000
O7	0.350	1.862	0.000
C8	1.762	2.186	0.000
H9	1.974	-0.346	0.000
H10	1.158	-2.660	0.000
H11	-1.276	-3.139	0.000
H12	-2.892	-1.249	0.000
H13	-2.055	1.095	0.000
H14	1.804	3.275	0.000
H15	2.265	1.799	0.893
H16	2.265	1.799	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3945	2.4143	2.8000	2.4160	1.3995	1.3795	2.4201	2.1583	3.3913	3.8826	3.3944	2.1324	3.2868	2.7469	2.7469
C2	1.3945		1.3950	2.4208	2.7847	2.4131	2.4568	2.8481	1.0815	2.1438	3.4027	3.8681	3.3804	3.9097	2.8399	2.8399
C3	2.4143	1.3950		1.3902	2.4042	2.7778	3.7088	4.2425	2.1433	1.0837	2.1517	3.3887	3.8590	5.2986	4.1714	4.1714
C4	2.8000	2.4208	1.3902		1.3973	2.4158	4.1766	5.0709	3.3933	2.1486	1.0826	2.1548	3.4067	6.0411	5.1262	5.1262
C5	2.4160	2.7847	2.4042	1.3973		1.3861	3.6383	4.8350	3.8661	3.3900	2.1571	1.0834	2.1609	5.6496	5.0674	5.0674
C6	1.3995	2.4131	2.7778	2.4158	1.3861		2.3550	3.6816	3.4004	3.8614	3.3968	2.1387	1.0816	4.3824	4.0515	4.0515
O7	1.3795	2.4568	3.7088	4.1766	3.6383	2.3550		1.4491	2.7405	4.5935	5.2589	4.4931	2.5244	2.0277	2.1146	2.1146
C8	2.4201	2.8481	4.2425	5.0709	4.8350	3.6816	1.4491		2.5409	4.8837	6.1315	5.7850	3.9703	1.0895	1.0963	1.0963
H9	2.1583	1.0815	2.1433	3.3933	3.8661	3.4004	2.7405	2.5409		2.4537	4.2859	4.9495	4.2791	3.6247	2.3410	2.3410
H10	3.3913	2.1438	1.0837	2.1486	3.3900	3.8614	4.5935	4.8837	2.4537		2.4816	4.2897	4.9426	5.9699	4.6798	4.6798
H11	3.8826	3.4027	2.1517	1.0826	2.1571	3.3968	5.2589	6.1315	4.2859	2.4816		2.4871	4.3055	7.1156	6.1420	6.1420
H12	3.3944	3.8681	3.3887	2.1548	1.0834	2.1387	4.4931	5.7850	4.9495	4.2897	2.4871		2.4890	6.5208	6.0571	6.0571
H13	2.1324	3.3804	3.8590	3.4067	2.1609	1.0816	2.5244	3.9703	4.2791	4.9426	4.3055	2.4890		4.4322	4.4679	4.4679
H14	3.2868	3.9097	5.2986	6.0411	5.6496	4.3824	2.0277	1.0895	3.6247	5.9699	7.1156	6.5208	4.4322		1.7864	1.7864
H15	2.7469	2.8399	4.1714	5.1262	5.0674	4.0515	2.1146	1.0963	2.3410	4.6798	6.1420	6.0571	4.4679	1.7864		1.7867
H16	2.7469	2.8399	4.1714	5.1262	5.0674	4.0515	2.1146	1.0963	2.3410	4.6798	6.1420	6.0571	4.4679	1.7864	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.876	C1	C2	H9	120.790
C1	C6	C5	120.295	C1	C6	H13	117.943
C1	O7	C8	117.629	C2	C1	C6	119.464
C2	C1	O7	124.671	C2	C3	C4	120.725
C2	C3	H10	119.214	C3	C2	H9	119.333
C3	C4	C5	119.201	C3	C4	H11	120.445
C4	C3	H10	120.061	C4	C5	C6	120.439
C4	C5	H12	120.066	C5	C4	H11	120.354
C5	C6	H13	121.762	C6	C1	O7	115.865
C6	C5	H12	119.495	O7	C8	H14	105.138
O7	C8	H15	111.605	O7	C8	H16	111.605
H14	C8	H15	109.631	H14	C8	H16	109.631
H15	C8	H16	109.150

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: mPW1PW91/3-21G

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	0.316
2	C	-0.252
3	C	-0.221
4	C	-0.231
5	C	-0.223
6	C	-0.228
7	O	-0.570
8	C	-0.394
9	H	0.221
10	H	0.222
11	H	0.218
12	H	0.223
13	H	0.236
14	H	0.246
15	H	0.219
16	H	0.219

	x	y	z	Total
	1.586	0.047	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	12.150	1.561	0.000
y	1.561	13.334	0.000
z	0.000	0.000	3.849

<r²>	275.655
(<r²>)^1/2	16.603

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)