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	hartrees
Energy at 0K	-344.431865
Energy at 298.15K	-344.440719
Nuclear repulsion energy	341.734068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3131	0.47
2	A'	3156	3127	10.05
3	A'	3146	3118	19.04
4	A'	3128	3099	9.28
5	A'	3120	3092	1.95
6	A'	3088	3060	16.42
7	A'	2946	2920	43.00
8	A'	1595	1580	60.54
9	A'	1568	1554	14.54
10	A'	1524	1510	14.53
11	A'	1502	1488	83.38
12	A'	1462	1448	2.56
13	A'	1449	1436	13.30
14	A'	1351	1339	1.88
15	A'	1327	1315	14.64
16	A'	1237	1225	141.08
17	A'	1201	1190	28.59
18	A'	1189	1178	13.61
19	A'	1155	1145	6.03
20	A'	1088	1078	8.52
21	A'	1029	1019	7.37
22	A'	1012	1003	19.55
23	A'	985	976	29.33
24	A'	774	767	9.93
25	A'	630	625	0.34
26	A'	548	543	6.97
27	A'	434	430	1.44
28	A'	244	242	3.34
29	A"	3004	2977	38.40
30	A"	1506	1492	9.28
31	A"	1120	1110	0.33
32	A"	981	972	1.74
33	A"	957	949	0.00
34	A"	898	890	15.58
35	A"	820	813	0.00
36	A"	767	760	48.10
37	A"	706	699	50.57
38	A"	514	510	9.82
39	A"	424	420	0.04
40	A"	274	272	0.72
41	A"	212	210	0.63
42	A"	100	99	5.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	0.917	-0.534	0.000
C3	0.447	-1.859	0.000
C4	-0.928	-2.132	0.000
C5	-1.842	-1.061	0.000
C6	-1.385	0.260	0.000
O7	0.346	1.884	0.000
C8	1.782	2.191	0.000
H9	1.992	-0.347	0.000
H10	1.169	-2.680	0.000
H11	-1.287	-3.164	0.000
H12	-2.917	-1.257	0.000
H13	-2.074	1.106	0.000
H14	1.834	3.289	0.000
H15	2.286	1.793	0.901
H16	2.286	1.793	-0.901

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4072	2.4337	2.8225	2.4361	1.4119	1.3945	2.4338	2.1775	3.4196	3.9147	3.4232	2.1512	3.3103	2.7614	2.7614
C2	1.4072		1.4055	2.4408	2.8087	2.4349	2.4848	2.8594	1.0911	2.1610	3.4309	3.9018	3.4108	3.9319	2.8469	2.8469
C3	2.4337	1.4055		1.4021	2.4244	2.8008	3.7445	4.2644	2.1615	1.0933	2.1702	3.4178	3.8918	5.3317	4.1872	4.1872
C4	2.8225	2.4408	1.4021		1.4084	2.4350	4.2137	5.1025	3.4224	2.1671	1.0922	2.1731	3.4352	6.0845	5.1529	5.1529
C5	2.4361	2.8087	2.4244	1.4084		1.3971	3.6690	4.8690	3.8997	3.4187	2.1751	1.0931	2.1794	5.6951	5.0989	5.0989
C6	1.4119	2.4349	2.8008	2.4350	1.3971		2.3742	3.7095	3.4308	3.8941	3.4247	2.1562	1.0914	4.4205	4.0794	4.0794
O7	1.3945	2.4848	3.7445	4.2137	3.6690	2.3742		1.4680	2.7722	4.6381	5.3055	4.5300	2.5417	2.0462	2.1408	2.1408
C8	2.4338	2.8594	4.2644	5.1025	4.8690	3.7095	1.4680		2.5467	4.9102	6.1719	5.8288	4.0050	1.0993	1.1068	1.1068
H9	2.1775	1.0911	2.1615	3.4224	3.8997	3.4308	2.7722	2.5467		2.4746	4.3226	4.9928	4.3171	3.6396	2.3408	2.3408
H10	3.4196	2.1610	1.0933	2.1671	3.4187	3.8941	4.6381	4.9102	2.4746		2.5026	4.3266	4.9850	6.0067	4.6985	4.6985
H11	3.9147	3.4309	2.1702	1.0922	2.1751	3.4247	5.3055	6.1719	4.3226	2.5026		2.5084	4.3419	7.1680	6.1766	6.1766
H12	3.4232	3.9018	3.4178	2.1731	1.0931	2.1562	4.5300	5.8288	4.9928	4.3266	2.5084		2.5099	6.5762	6.0987	6.0987
H13	2.1512	3.4108	3.8918	3.4352	2.1794	1.0914	2.5417	4.0050	4.3171	4.9850	4.3419	2.5099		4.4757	4.5043	4.5043
H14	3.3103	3.9319	5.3317	6.0845	5.6951	4.4205	2.0462	1.0993	3.6396	6.0067	7.1680	6.5762	4.4757		1.8041	1.8041
H15	2.7614	2.8469	4.1872	5.1529	5.0989	4.0794	2.1408	1.1068	2.3408	4.6985	6.1766	6.0987	4.5043	1.8041		1.8029
H16	2.7614	2.8469	4.1872	5.1529	5.0989	4.0794	2.1408	1.1068	2.3408	4.6985	6.1766	6.0987	4.5043	1.8041	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.822	C1	C2	H9	120.766
C1	C6	C5	120.278	C1	C6	H13	117.926
C1	O7	C8	116.450	C2	C1	C6	119.472
C2	C1	O7	124.969	C2	C3	C4	120.763
C2	C3	H10	119.190	C3	C2	H9	119.412
C3	C4	C5	119.224	C3	C4	H11	120.424
C4	C3	H10	120.047	C4	C5	C6	120.440
C4	C5	H12	120.094	C5	C4	H11	120.352
C5	C6	H13	121.795	C6	C1	O7	115.559
C6	C5	H12	119.466	O7	C8	H14	104.786
O7	C8	H15	111.729	O7	C8	H16	111.729
H14	C8	H15	109.726	H14	C8	H16	109.726
H15	C8	H16	109.063

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/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	0.279
2	C	-0.226
3	C	-0.200
4	C	-0.205
5	C	-0.202
6	C	-0.201
7	O	-0.495
8	C	-0.397
9	H	0.195
10	H	0.196
11	H	0.192
12	H	0.197
13	H	0.208
14	H	0.234
15	H	0.212
16	H	0.212

	x	y	z	Total
	1.569	0.227	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	12.711	1.797	0.000
y	1.797	14.049	0.000
z	0.000	0.000	3.958

<r²>	279.574
(<r²>)^1/2	16.720

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)