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	hartrees
Energy at 0K	-60.307712
Energy at 298.15K	-60.316560
Nuclear repulsion energy	177.145519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3097	8.87
2	A'	3196	3086	17.34
3	A'	3185	3076	27.54
4	A'	3163	3054	13.68
5	A'	3150	3042	0.70
6	A'	3143	3035	41.74
7	A'	3016	2913	67.81
8	A'	1655	1598	74.43
9	A'	1636	1579	19.42
10	A'	1520	1468	80.50
11	A'	1500	1449	26.91
12	A'	1479	1428	30.35
13	A'	1472	1422	5.12
14	A'	1385	1338	14.60
15	A'	1320	1275	1.96
16	A'	1272	1228	243.33
17	A'	1197	1156	9.56
18	A'	1178	1138	12.76
19	A'	1155	1115	1.39
20	A'	1093	1056	12.08
21	A'	1064	1028	53.13
22	A'	1035	1000	3.83
23	A'	982	949	0.02
24	A'	781	754	17.70
25	A'	602	581	0.58
26	A'	544	525	5.28
27	A'	435	420	1.13
28	A'	257	248	2.95
29	A"	3083	2977	61.06
30	A"	1494	1443	6.47
31	A"	1166	1126	0.07
32	A"	999	965	0.15
33	A"	986	953	0.03
34	A"	911	880	10.52
35	A"	850	821	0.15
36	A"	779	752	123.77
37	A"	688	664	14.80
38	A"	517	499	10.01
39	A"	415	401	0.00
40	A"	287	278	0.34
41	A"	214	207	0.31
42	A"	97	94	5.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.542	0.000
C2	0.950	-0.516	0.000
C3	0.490	-1.861	0.000
C4	-0.893	-2.160	0.000
C5	-1.831	-1.092	0.000
C6	-1.394	0.251	0.000
O7	0.324	1.883	0.000
C8	1.712	2.226	0.000
H9	2.023	-0.316	0.000
H10	1.226	-2.671	0.000
H11	-1.235	-3.199	0.000
H12	-2.905	-1.305	0.000
H13	-2.105	1.082	0.000
H14	1.754	3.325	0.000
H15	2.224	1.841	0.902
H16	2.224	1.841	-0.902

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4222	2.4522	2.8455	2.4543	1.4246	1.3791	2.4013	2.1974	3.4394	3.9393	3.4428	2.1730	3.2889	2.7291	2.7291
C2	1.4222		1.4210	2.4691	2.8402	2.4668	2.4793	2.8458	1.0912	2.1728	3.4596	3.9351	3.4477	3.9239	2.8272	2.8272
C3	2.4522	1.4210		1.4145	2.4451	2.8302	3.7470	4.2652	2.1759	1.0949	2.1828	3.4401	3.9232	5.3369	4.1860	4.1860
C4	2.8455	2.4691	1.4145		1.4216	2.4624	4.2215	5.1007	3.4493	2.1793	1.0938	2.1863	3.4609	6.0893	5.1510	5.1510
C5	2.4543	2.8402	2.4451	1.4216		1.4121	3.6732	4.8542	3.9313	3.4409	2.1895	1.0949	2.1911	5.6882	5.0854	5.0854
C6	1.4246	2.4668	2.8302	2.4624	1.4121		2.3696	3.6812	3.4640	3.9250	3.4533	2.1689	1.0932	4.3997	4.0542	4.0542
O7	1.3791	2.4793	3.7470	4.2215	3.6732	2.3696		1.4303	2.7789	4.6426	5.3150	4.5376	2.5572	2.0305	2.1042	2.1042
C8	2.4013	2.8458	4.2652	5.1007	4.8542	3.6812	1.4303		2.5608	4.9211	6.1731	5.8128	3.9848	1.0997	1.1065	1.1065
H9	2.1974	1.0912	2.1759	3.4493	3.9313	3.4640	2.7789	2.5608		2.4863	4.3496	5.0261	4.3580	3.6508	2.3469	2.3469
H10	3.4394	2.1728	1.0949	2.1793	3.4409	3.9250	4.6426	4.9211	2.4863		2.5163	4.3509	5.0181	6.0191	4.7085	4.7085
H11	3.9393	3.4596	2.1828	1.0938	2.1895	3.4533	5.3150	6.1731	4.3496	2.5163		2.5249	4.3682	7.1751	6.1785	6.1785
H12	3.4428	3.9351	3.4401	2.1863	1.0949	2.1689	4.5376	5.8128	5.0261	4.3509	2.5249		2.5179	6.5680	6.0846	6.0846
H13	2.1730	3.4477	3.9232	3.4609	2.1911	1.0932	2.5572	3.9848	4.3580	5.0181	4.3682	2.5179		4.4627	4.4867	4.4867
H14	3.2889	3.9239	5.3369	6.0893	5.6882	4.3997	2.0305	1.0997	3.6508	6.0191	7.1751	6.5680	4.4627		1.7993	1.7993
H15	2.7291	2.8272	4.1860	5.1510	5.0854	4.0542	2.1042	1.1065	2.3469	4.7085	6.1785	6.0846	4.4867	1.7993		1.8047
H16	2.7291	2.8272	4.1860	5.1510	5.0854	4.0542	2.1042	1.1065	2.3469	4.7085	6.1785	6.0846	4.4867	1.7993	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.194	C1	C2	H9	121.360
C1	C6	C5	119.808	C1	C6	H13	118.728
C1	O7	C8	117.451	C2	C1	C6	120.119
C2	C1	O7	124.508	C2	C3	C4	121.099
C2	C3	H10	118.879	C3	C2	H9	119.447
C3	C4	C5	119.110	C3	C4	H11	120.430
C4	C3	H10	120.022	C4	C5	C6	120.670
C4	C5	H12	120.078	C5	C4	H11	120.460
C5	C6	H13	121.463	C6	C1	O7	115.373
C6	C5	H12	119.252	O7	C8	H14	106.019
O7	C8	H15	111.453	O7	C8	H16	111.453
H14	C8	H15	109.284	H14	C8	H16	109.284
H15	C8	H16	109.269

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/CEP-31G*

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	-0.233
2	C	-0.273
3	C	-0.273
4	C	-0.272
5	C	-0.343
6	C	-0.225
7	O	-0.047
8	C	-0.388
9	H	0.307
10	H	0.288
11	H	0.293
12	H	0.290
13	H	0.317
14	H	0.231
15	H	0.162
16	H	0.162

	x	y	z	Total
	1.443	0.055	0.000	1.444
CHELPG
AIM
ESP

	x	y	z
x	13.131	1.518	0.000
y	1.518	14.562	0.000
z	0.000	0.000	5.791

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)