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	hartrees
Energy at 0K	-345.179654
Energy at 298.15K	-345.188144
HF Energy	-344.442519
Nuclear repulsion energy	340.113351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3082	4.26
2	A'	3216	3077	19.64
3	A'	3206	3067	5.18
4	A'	3204	3065	42.55
5	A'	3189	3051	13.91
6	A'	3179	3042	1.45
7	A'	3054	2922	35.11
8	A'	1636	1566	36.16
9	A'	1620	1550	17.93
10	A'	1578	1510	14.18
11	A'	1537	1471	57.63
12	A'	1510	1445	20.13
13	A'	1498	1433	3.53
14	A'	1393	1333	6.19
15	A'	1372	1313	5.88
16	A'	1256	1202	133.21
17	A'	1234	1181	35.93
18	A'	1220	1168	26.11
19	A'	1200	1148	3.96
20	A'	1115	1066	6.44
21	A'	1051	1005	6.41
22	A'	1035	990	14.68
23	A'	995	952	34.81
24	A'	778	745	14.65
25	A'	638	611	0.33
26	A'	554	530	8.82
27	A'	437	418	0.57
28	A'	250	239	3.79
29	A"	3135	3000	42.73
30	A"	1561	1494	6.19
31	A"	1173	1122	0.70
32	A"	857	820	0.86
33	A"	849	812	0.39
34	A"	803	768	0.00
35	A"	774	740	1.29
36	A"	707	677	106.92
37	A"	485	465	0.61
38	A"	439	420	6.24
39	A"	400	383	0.05
40	A"	262	251	0.77
41	A"	201	193	1.06
42	A"	79	76	8.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.521	0.000
C2	0.930	-0.540	0.000
C3	0.453	-1.874	0.000
C4	-0.930	-2.144	0.000
C5	-1.850	-1.068	0.000
C6	-1.390	0.261	0.000
O7	0.348	1.890	0.000
C8	1.782	2.223	0.000
H9	2.004	-0.357	0.000
H10	1.170	-2.695	0.000
H11	-1.288	-3.174	0.000
H12	-2.923	-1.265	0.000
H13	-2.077	1.107	0.000
H14	1.806	3.315	0.000
H15	2.278	1.833	0.899
H16	2.278	1.833	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4113	2.4367	2.8222	2.4386	1.4142	1.4133	2.4646	2.1878	3.4225	3.9126	3.4256	2.1584	3.3272	2.7781	2.7781
C2	1.4113		1.4161	2.4559	2.8304	2.4551	2.4997	2.8921	1.0891	2.1683	3.4433	3.9211	3.4293	3.9537	2.8734	2.8734
C3	2.4367	1.4161		1.4087	2.4400	2.8200	3.7654	4.3072	2.1694	1.0911	2.1728	3.4301	3.9096	5.3622	4.2281	4.2281
C4	2.8222	2.4559	1.4087		1.4163	2.4486	4.2320	5.1407	3.4351	2.1713	1.0904	2.1783	3.4476	6.1061	5.1876	5.1876
C5	2.4386	2.8304	2.4400	1.4163		1.4061	3.6857	4.9015	3.9193	3.4313	2.1798	1.0908	2.1865	5.7077	5.1247	5.1247
C6	1.4142	2.4551	2.8200	2.4486	1.4061		2.3827	3.7300	3.4499	3.9110	3.4362	2.1633	1.0900	4.4208	4.0904	4.0904
O7	1.4133	2.4997	3.7654	4.2320	3.6857	2.3827		1.4718	2.7915	4.6590	5.3220	4.5454	2.5488	2.0383	2.1294	2.1294
C8	2.4646	2.8921	4.3072	5.1407	4.9015	3.7300	1.4718		2.5900	4.9568	6.2092	5.8574	4.0173	1.0918	1.0986	1.0986
H9	2.1878	1.0891	2.1694	3.4351	3.9193	3.4499	2.7915	2.5900		2.4826	4.3326	5.0101	4.3359	3.6774	2.3832	2.3832
H10	3.4225	2.1683	1.0911	2.1713	3.4313	3.9110	4.6590	4.9568	2.4826		2.5045	4.3360	5.0006	6.0440	4.7478	4.7478
H11	3.9126	3.4433	2.1728	1.0904	2.1798	3.4362	5.3220	6.2092	4.3326	2.5045		2.5129	4.3529	7.1888	6.2121	6.2121
H12	3.4256	3.9211	3.4301	2.1783	1.0908	2.1633	4.5454	5.8574	5.0101	4.3360	2.5129		2.5188	6.5837	6.1201	6.1201
H13	2.1584	3.4293	3.9096	3.4476	2.1865	1.0900	2.5488	4.0173	4.3359	5.0006	4.3529	2.5188		4.4671	4.5055	4.5055
H14	3.3272	3.9537	5.3622	6.1061	5.7077	4.4208	2.0383	1.0918	3.6774	6.0440	7.1888	6.5837	4.4671		1.7965	1.7965
H15	2.7781	2.8734	4.2281	5.1876	5.1247	4.0904	2.1294	1.0986	2.3832	4.7478	6.2121	6.1201	4.5055	1.7965		1.7985
H16	2.7781	2.8734	4.2281	5.1876	5.1247	4.0904	2.1294	1.0986	2.3832	4.7478	6.2121	6.1201	4.5055	1.7965	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.041	C1	C2	H9	121.548
C1	C6	C5	119.691	C1	C6	H13	118.495
C1	O7	C8	117.342	C2	C1	C6	120.659
C2	C1	O7	124.492	C2	C3	C4	120.781
C2	C3	H10	119.161	C3	C2	H9	119.411
C3	C4	C5	119.478	C3	C4	H11	120.252
C4	C3	H10	120.058	C4	C5	C6	120.350
C4	C5	H12	120.098	C5	C4	H11	120.270
C5	C6	H13	121.814	C6	C1	O7	114.849
C6	C5	H12	119.553	O7	C8	H14	104.349
O7	C8	H15	111.044	O7	C8	H16	111.044
H14	C8	H15	110.203	H14	C8	H16	110.203
H15	C8	H16	109.884

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/6-31G

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	0.385
2	C	-0.231
3	C	-0.191
4	C	-0.213
5	C	-0.186
6	C	-0.217
7	O	-0.763
8	C	-0.140
9	H	0.208
10	H	0.202
11	H	0.200
12	H	0.204
13	H	0.225
14	H	0.193
15	H	0.162
16	H	0.162

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)