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	hartrees
Energy at 0K	-346.665442
Energy at 298.15K	-346.674406
Nuclear repulsion energy	346.684532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3098	4.91
2	A'	3214	3090	11.92
3	A'	3206	3083	18.86
4	A'	3189	3066	10.87
5	A'	3182	3059	2.24
6	A'	3145	3024	21.55
7	A'	3008	2892	49.98
8	A'	1660	1596	73.76
9	A'	1638	1575	18.79
10	A'	1535	1476	97.38
11	A'	1504	1445	31.87
12	A'	1487	1429	7.46
13	A'	1472	1415	9.90
14	A'	1376	1323	29.94
15	A'	1331	1280	4.65
16	A'	1302	1251	201.07
17	A'	1209	1162	4.64
18	A'	1193	1147	12.18
19	A'	1175	1129	1.65
20	A'	1106	1063	14.15
21	A'	1094	1052	39.60
22	A'	1050	1010	1.42
23	A'	1006	967	0.30
24	A'	804	773	13.58
25	A'	620	596	0.41
26	A'	558	537	5.02
27	A'	448	430	0.80
28	A'	259	249	2.21
29	A"	3074	2955	36.82
30	A"	1486	1429	6.39
31	A"	1176	1131	0.69
32	A"	983	945	0.48
33	A"	955	918	0.12
34	A"	899	864	7.30
35	A"	836	804	0.01
36	A"	777	747	47.34
37	A"	711	683	16.64
38	A"	524	504	5.64
39	A"	423	406	0.01
40	A"	280	269	0.31
41	A"	215	207	0.34
42	A"	98	94	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	0.926	-0.511	0.000
C3	0.474	-1.830	0.000
C4	-0.882	-2.121	0.000
C5	-1.801	-1.072	0.000
C6	-1.369	0.244	0.000
O7	0.324	1.850	0.000
C8	1.690	2.192	0.000
H9	1.991	-0.311	0.000
H10	1.203	-2.635	0.000
H11	-1.224	-3.151	0.000
H12	-2.867	-1.281	0.000
H13	-2.069	1.072	0.000
H14	1.732	3.282	0.000
H15	2.204	1.813	0.893
H16	2.204	1.813	-0.893

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3953	2.4095	2.7962	2.4120	1.3987	1.3565	2.3683	2.1623	3.3884	3.8810	3.3922	2.1386	3.2499	2.7012	2.7012
C2	1.3953		1.3939	2.4210	2.7842	2.4157	2.4364	2.8086	1.0833	2.1418	3.4043	3.8701	3.3881	3.8783	2.7987	2.7987
C3	2.4095	1.3939		1.3876	2.3984	2.7743	3.6826	4.2012	2.1460	1.0861	2.1515	3.3858	3.8589	5.2647	4.1304	4.1304
C4	2.7962	2.4210	1.3876		1.3945	2.4141	4.1498	5.0213	3.3954	2.1481	1.0848	2.1547	3.4062	6.0025	5.0793	5.0793
C5	2.4120	2.7842	2.3984	1.3945		1.3848	3.6127	4.7788	3.8673	3.3867	2.1572	1.0860	2.1604	5.6073	5.0162	5.0162
C6	1.3987	2.4157	2.7743	2.4141	1.3848		2.3333	3.6261	3.4049	3.8603	3.3972	2.1376	1.0849	4.3413	4.0032	4.0032
O7	1.3565	2.4364	3.6826	4.1498	3.6127	2.3333		1.4080	2.7291	4.5700	5.2343	4.4702	2.5168	2.0087	2.0820	2.0820
C8	2.3683	2.8086	4.2012	5.0213	4.7788	3.6261	1.4080		2.5210	4.8510	6.0852	5.7291	3.9227	1.0917	1.0983	1.0983
H9	2.1623	1.0833	2.1460	3.3954	3.8673	3.4049	2.7291	2.5210		2.4534	4.2891	4.9533	4.2894	3.6032	2.3143	2.3143
H10	3.3884	2.1418	1.0861	2.1481	3.3867	3.8603	4.5700	4.8510	2.4534		2.4816	4.2893	4.9448	5.9410	4.6457	4.6457
H11	3.8810	3.4043	2.1515	1.0848	2.1572	3.3972	5.2343	6.0852	4.2891	2.4816		2.4884	4.3060	7.0796	6.0980	6.0980
H12	3.3922	3.8701	3.3858	2.1547	1.0860	2.1376	4.4702	5.7291	4.9533	4.2893	2.4884		2.4843	6.4787	6.0071	6.0071
H13	2.1386	3.3881	3.8589	3.4062	2.1604	1.0849	2.5168	3.9227	4.2894	4.9448	4.3060	2.4843		4.3975	4.4286	4.4286
H14	3.2499	3.8783	5.2647	6.0025	5.6073	4.3413	2.0087	1.0917	3.6032	5.9410	7.0796	6.4787	4.3975		1.7837	1.7837
H15	2.7012	2.7987	4.1304	5.0793	5.0162	4.0032	2.0820	1.0983	2.3143	4.6457	6.0980	6.0071	4.4286	1.7837		1.7869
H16	2.7012	2.7987	4.1304	5.0793	5.0162	4.0032	2.0820	1.0983	2.3143	4.6457	6.0980	6.0071	4.4286	1.7837	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.507	C1	C2	H9	120.957
C1	C6	C5	120.112	C1	C6	H13	118.333
C1	O7	C8	117.879	C2	C1	C6	119.671
C2	C1	O7	124.590	C2	C3	C4	121.012
C2	C3	H10	118.935	C3	C2	H9	119.535
C3	C4	C5	119.107	C3	C4	H11	120.472
C4	C3	H10	120.053	C4	C5	C6	120.591
C4	C5	H12	120.100	C5	C4	H11	120.421
C5	C6	H13	121.555	C6	C1	O7	115.739
C6	C5	H12	119.309	O7	C8	H14	106.256
O7	C8	H15	111.750	O7	C8	H16	111.750
H14	C8	H15	109.065	H14	C8	H16	109.065
H15	C8	H16	108.872

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.431
2	C	-0.290
3	C	-0.120
4	C	-0.157
5	C	-0.117
6	C	-0.226
7	O	-0.290
8	C	-0.302
9	H	0.124
10	H	0.123
11	H	0.121
12	H	0.124
13	H	0.130
14	H	0.159
15	H	0.145
16	H	0.145

	x	y	z	Total
	1.238	0.196	0.000	1.254
CHELPG
AIM
ESP

	x	y	z
x	13.181	1.539	0.000
y	1.539	14.480	0.000
z	0.000	0.000	5.732

<r²>	272.097
(<r²>)^1/2	16.495

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)