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	hartrees
Energy at 0K	-345.730163
Energy at 298.15K	-345.738504
HF Energy	-344.604383
Nuclear repulsion energy	345.020904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3096	4.75
2	A'	3279	3084	10.82
3	A'	3272	3077	14.32
4	A'	3256	3063	9.51
5	A'	3254	3060	18.06
6	A'	3249	3056	2.56
7	A'	3100	2916	50.22
8	A'	1672	1573	63.27
9	A'	1655	1557	18.25
10	A'	1558	1466	1.57
11	A'	1549	1457	108.44
12	A'	1509	1420	12.07
13	A'	1502	1413	3.19
14	A'	1471	1384	8.89
15	A'	1358	1278	0.72
16	A'	1301	1224	240.09
17	A'	1224	1151	9.49
18	A'	1216	1144	10.92
19	A'	1198	1127	2.09
20	A'	1118	1052	10.15
21	A'	1083	1019	44.99
22	A'	1053	991	3.94
23	A'	1016	956	0.84
24	A'	800	753	16.58
25	A'	624	587	0.40
26	A'	557	524	5.78
27	A'	444	418	0.81
28	A'	264	249	2.81
29	A"	3187	2998	34.73
30	A"	1534	1443	6.67
31	A"	1186	1116	1.73
32	A"	889	837	0.00
33	A"	879	827	0.69
34	A"	827	778	0.34
35	A"	794	747	1.38
36	A"	717	675	113.64
37	A"	479	451	6.06
38	A"	381	359	0.00
39	A"	303	285	1.90
40	A"	248	233	0.17
41	A"	179	168	0.00
42	A"	66	62	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.930	-0.516	0.000
C3	0.470	-1.840	0.000
C4	-0.896	-2.125	0.000
C5	-1.816	-1.068	0.000
C6	-1.375	0.253	0.000
O7	0.329	1.865	0.000
C8	1.718	2.188	0.000
H9	1.994	-0.325	0.000
H10	1.193	-2.647	0.000
H11	-1.240	-3.151	0.000
H12	-2.880	-1.274	0.000
H13	-2.070	1.082	0.000
H14	1.763	3.272	0.000
H15	2.212	1.799	0.893
H16	2.212	1.799	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4004	2.4171	2.8027	2.4198	1.4026	1.3746	2.3873	2.1694	3.3944	3.8852	3.3982	2.1424	3.2596	2.7013	2.7013
C2	1.4004		1.4018	2.4334	2.8011	2.4297	2.4564	2.8169	1.0806	2.1471	3.4136	3.8843	3.3996	3.8793	2.7928	2.7928
C3	2.4171	1.4018		1.3947	2.4126	2.7897	3.7084	4.2175	2.1493	1.0834	2.1544	3.3970	3.8721	5.2739	4.1323	4.1323
C4	2.8027	2.4334	1.3947		1.4013	2.4254	4.1741	5.0433	3.4042	2.1525	1.0825	2.1591	3.4157	6.0167	5.0843	5.0843
C5	2.4198	2.8011	2.4126	1.4013		1.3928	3.6342	4.8058	3.8816	3.3978	2.1611	1.0832	2.1657	5.6259	5.0240	5.0240
C6	1.4026	2.4297	2.7897	2.4254	1.3928		2.3459	3.6486	3.4175	3.8731	3.4066	2.1434	1.0827	4.3547	4.0063	4.0063
O7	1.3746	2.4564	3.7084	4.1741	3.6342	2.3459		1.4264	2.7511	4.5946	5.2563	4.4886	2.5235	2.0090	2.0849	2.0849
C8	2.3873	2.8169	4.2175	5.0433	4.8058	3.6486	1.4264		2.5278	4.8638	6.1041	5.7553	3.9464	1.0855	1.0919	1.0919
H9	2.1694	1.0806	2.1493	3.4042	3.8816	3.4175	2.7511	2.5278		2.4568	4.2948	4.9648	4.3005	3.6048	2.3140	2.3140
H10	3.3944	2.1471	1.0834	2.1525	3.3978	3.8731	4.5946	4.8638	2.4568		2.4842	4.2978	4.9554	5.9473	4.6480	4.6480
H11	3.8852	3.4136	2.1544	1.0825	2.1611	3.4066	5.2563	6.1041	4.2948	2.4842		2.4929	4.3143	7.0910	6.1004	6.1004
H12	3.3982	3.8843	3.3970	2.1591	1.0832	2.1434	4.4886	5.7553	4.9648	4.2978	2.4929		2.4911	6.4975	6.0132	6.0132
H13	2.1424	3.3996	3.8721	3.4157	2.1657	1.0827	2.5235	3.9464	4.3005	4.9554	4.3143	2.4911		4.4144	4.4322	4.4322
H14	3.2596	3.8793	5.2739	6.0167	5.6259	4.3547	2.0090	1.0855	3.6048	5.9473	7.0910	6.4975	4.4144		1.7807	1.7807
H15	2.7013	2.7928	4.1323	5.0843	5.0240	4.0063	2.0849	1.0919	2.3140	4.6480	6.1004	6.0132	4.4322	1.7807		1.7857
H16	2.7013	2.7928	4.1323	5.0843	5.0240	4.0063	2.0849	1.0919	2.3140	4.6480	6.1004	6.0132	4.4322	1.7807	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.212	C1	C2	H9	121.405
C1	C6	C5	119.910	C1	C6	H13	118.529
C1	O7	C8	116.911	C2	C1	C6	120.179
C2	C1	O7	124.548	C2	C3	C4	120.951
C2	C3	H10	118.970	C3	C2	H9	119.383
C3	C4	C5	119.280	C3	C4	H11	120.328
C4	C3	H10	120.078	C4	C5	C6	120.468
C4	C5	H12	120.142	C5	C4	H11	120.392
C5	C6	H13	121.561	C6	C1	O7	115.273
C6	C5	H12	119.390	O7	C8	H14	105.413
O7	C8	H15	111.076	O7	C8	H16	111.076
H14	C8	H15	109.737	H14	C8	H16	109.737
H15	C8	H16	109.717

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/6-31+G**

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	-0.454
2	C	0.330
3	C	-0.337
4	C	-0.161
5	C	-0.202
6	C	0.107
7	O	-0.467
8	C	-0.055
9	H	0.167
10	H	0.168
11	H	0.167
12	H	0.171
13	H	0.180
14	H	0.139
15	H	0.123
16	H	0.123

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)