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	hartrees
Energy at 0K	-60.219835
Energy at 298.15K	-60.228685
Nuclear repulsion energy	175.775976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3120	3.34
2	A'	3215	3113	32.44
3	A'	3201	3100	39.45
4	A'	3176	3076	14.74
5	A'	3171	3071	44.84
6	A'	3160	3060	2.50
7	A'	3017	2922	71.16
8	A'	1645	1593	58.91
9	A'	1628	1576	21.75
10	A'	1517	1469	45.89
11	A'	1504	1457	64.68
12	A'	1478	1431	12.69
13	A'	1472	1426	5.36
14	A'	1388	1344	9.11
15	A'	1343	1301	0.71
16	A'	1245	1206	188.82
17	A'	1198	1160	28.87
18	A'	1183	1146	0.28
19	A'	1182	1144	4.26
20	A'	1098	1064	10.61
21	A'	1042	1009	24.91
22	A'	1011	979	29.13
23	A'	992	961	1.85
24	A'	765	741	17.14
25	A'	614	595	0.49
26	A'	539	522	7.57
27	A'	429	415	1.02
28	A'	243	235	4.37
29	A"	3102	3004	73.42
30	A"	1501	1454	10.08
31	A"	1145	1109	0.00
32	A"	1031	998	0.24
33	A"	1014	982	0.01
34	A"	939	910	10.18
35	A"	873	845	0.20
36	A"	796	771	143.70
37	A"	701	679	18.42
38	A"	518	502	9.30
39	A"	422	408	0.00
40	A"	271	263	1.12
41	A"	208	201	0.56
42	A"	94	91	8.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.529	0.000
C2	0.943	-0.540	0.000
C3	0.465	-1.884	0.000
C4	-0.928	-2.162	0.000
C5	-1.858	-1.080	0.000
C6	-1.402	0.263	0.000
O7	0.350	1.895	0.000
C8	1.771	2.243	0.000
H9	2.017	-0.350	0.000
H10	1.188	-2.705	0.000
H11	-1.284	-3.195	0.000
H12	-2.933	-1.281	0.000
H13	-2.095	1.105	0.000
H14	1.800	3.340	0.000
H15	2.276	1.856	0.904
H16	2.276	1.856	-0.904

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4260	2.4573	2.8468	2.4576	1.4268	1.4100	2.4649	2.2001	3.4449	3.9392	3.4463	2.1730	3.3382	2.7854	2.7854
C2	1.4260		1.4261	2.4764	2.8529	2.4790	2.5063	2.9041	1.0904	2.1780	3.4654	3.9463	3.4557	3.9742	2.8870	2.8870
C3	2.4573	1.4261		1.4208	2.4586	2.8452	3.7804	4.3288	2.1822	1.0935	2.1861	3.4512	3.9359	5.3921	4.2522	4.2522
C4	2.8468	2.4764	1.4208		1.4274	2.4711	4.2537	5.1666	3.4581	2.1842	1.0925	2.1901	3.4698	6.1418	5.2181	5.2181
C5	2.4576	2.8529	2.4586	1.4274		1.4180	3.7045	4.9206	3.9432	3.4523	2.1921	1.0935	2.1977	5.7373	5.1502	5.1502
C6	1.4268	2.4790	2.8452	2.4711	1.4180		2.3943	3.7401	3.4733	3.9386	3.4602	2.1743	1.0910	4.4408	4.1086	4.1086
O7	1.4100	2.5063	3.7804	4.2537	3.7045	2.3943		1.4629	2.7956	4.6750	5.3459	4.5677	2.5699	2.0472	2.1277	2.1277
C8	2.4649	2.9041	4.3288	5.1666	4.9206	3.7401	1.4629		2.6046	4.9821	6.2378	5.8776	4.0304	1.0976	1.1054	1.1054
H9	2.2001	1.0904	2.1822	3.4581	3.9432	3.4733	2.7956	2.6046		2.4966	4.3581	5.0367	4.3621	3.6965	2.3975	2.3975
H10	3.4449	2.1780	1.0935	2.1842	3.4523	3.9386	4.6750	4.9821	2.4966		2.5200	4.3597	5.0293	6.0760	4.7747	4.7747
H11	3.9392	3.4654	2.1861	1.0925	2.1921	3.4602	5.3459	6.2378	4.3581	2.5200		2.5266	4.3763	7.2266	6.2453	6.2453
H12	3.4463	3.9463	3.4512	2.1901	1.0935	2.1743	4.5677	5.8776	5.0367	4.3597	2.5266		2.5289	6.6147	6.1473	6.1473
H13	2.1730	3.4557	3.9359	3.4698	2.1977	1.0910	2.5699	4.0304	4.3621	5.0293	4.3763	2.5289		4.4908	4.5265	4.5265
H14	3.3382	3.9742	5.3921	6.1418	5.7373	4.4408	2.0472	1.0976	3.6965	6.0760	7.2266	6.6147	4.4908		1.8022	1.8022
H15	2.7854	2.8870	4.2522	5.2181	5.1502	4.1086	2.1277	1.1054	2.3975	4.7747	6.2453	6.1473	4.5265	1.8022		1.8075
H16	2.7854	2.8870	4.2522	5.2181	5.1502	4.1086	2.1277	1.1054	2.3975	4.7747	6.2453	6.1473	4.5265	1.8022	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.989	C1	C2	H9	121.350
C1	C6	C5	119.514	C1	C6	H13	118.722
C1	O7	C8	118.170	C2	C1	C6	120.677
C2	C1	O7	124.192	C2	C3	C4	120.891
C2	C3	H10	119.047	C3	C2	H9	119.660
C3	C4	C5	119.361	C3	C4	H11	120.318
C4	C3	H10	120.062	C4	C5	C6	120.567
C4	C5	H12	120.055	C5	C4	H11	120.321
C5	C6	H13	121.764	C6	C1	O7	115.131
C6	C5	H12	119.378	O7	C8	H14	105.282
O7	C8	H15	111.113	O7	C8	H16	111.113
H14	C8	H15	109.783	H14	C8	H16	109.783
H15	C8	H16	109.681

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	-0.265
2	C	-0.190
3	C	-0.250
4	C	-0.246
5	C	-0.310
6	C	-0.191
7	O	-0.132
8	C	-0.363
9	H	0.284
10	H	0.266
11	H	0.271
12	H	0.269
13	H	0.301
14	H	0.224
15	H	0.165
16	H	0.165

	x	y	z	Total
	1.692	-0.271	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	13.053	1.582	0.000
y	1.582	14.423	0.000
z	0.000	0.000	5.413

<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)