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	hartrees
Energy at 0K	-346.330497
Energy at 298.15K	-346.339225
Nuclear repulsion energy	343.760949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3099	6.13
2	A'	3145	3093	14.04
3	A'	3138	3086	25.36
4	A'	3121	3069	13.90
5	A'	3113	3062	2.54
6	A'	3090	3039	22.10
7	A'	2947	2898	57.33
8	A'	1623	1596	65.66
9	A'	1602	1576	16.81
10	A'	1505	1480	59.18
11	A'	1486	1462	49.12
12	A'	1460	1436	4.76
13	A'	1445	1422	11.29
14	A'	1376	1353	13.73
15	A'	1308	1287	1.05
16	A'	1263	1243	209.61
17	A'	1180	1160	5.52
18	A'	1171	1152	11.66
19	A'	1155	1136	1.89
20	A'	1085	1067	9.21
21	A'	1055	1038	46.37
22	A'	1028	1011	2.15
23	A'	983	967	0.30
24	A'	784	771	12.68
25	A'	608	598	0.36
26	A'	545	536	5.15
27	A'	437	430	1.00
28	A'	255	251	2.26
29	A"	3007	2957	42.40
30	A"	1469	1445	6.09
31	A"	1144	1126	0.18
32	A"	939	923	0.21
33	A"	912	897	0.04
34	A"	852	838	6.95
35	A"	795	782	0.01
36	A"	738	726	55.60
37	A"	679	668	12.64
38	A"	502	494	5.48
39	A"	410	403	0.02
40	A"	277	273	0.33
41	A"	209	206	0.43
42	A"	98	97	4.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	0.935	-0.516	0.000
C3	0.479	-1.845	0.000
C4	-0.889	-2.137	0.000
C5	-1.816	-1.080	0.000
C6	-1.380	0.247	0.000
O7	0.323	1.869	0.000
C8	1.706	2.205	0.000
H9	2.009	-0.314	0.000
H10	1.214	-2.657	0.000
H11	-1.234	-3.175	0.000
H12	-2.890	-1.291	0.000
H13	-2.087	1.082	0.000
H14	1.747	3.304	0.000
H15	2.222	1.820	0.901
H16	2.222	1.820	-0.901

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4074	2.4279	2.8163	2.4301	1.4099	1.3719	2.3873	2.1812	3.4155	3.9106	3.4190	2.1571	3.2742	2.7202	2.7202
C2	1.4074		1.4044	2.4403	2.8079	2.4377	2.4623	2.8287	1.0929	2.1588	3.4317	3.9032	3.4186	3.9061	2.8156	2.8156
C3	2.4279	1.4044		1.3994	2.4190	2.7984	3.7166	4.2317	2.1643	1.0954	2.1695	3.4147	3.8923	5.3030	4.1571	4.1571
C4	2.8163	2.4403	1.3994		1.4055	2.4335	4.1849	5.0586	3.4241	2.1667	1.0943	2.1724	3.4343	6.0464	5.1138	5.1138
C5	2.4301	2.8079	2.4190	1.4055		1.3962	3.6424	4.8160	3.9007	3.4156	2.1746	1.0952	2.1787	5.6494	5.0521	5.0521
C6	1.4099	2.4377	2.7984	2.4335	1.3962		2.3519	3.6551	3.4352	3.8937	3.4251	2.1554	1.0941	4.3737	4.0325	4.0325
O7	1.3719	2.4623	3.7166	4.1849	3.6424	2.3519		1.4233	2.7579	4.6126	5.2789	4.5066	2.5349	2.0223	2.1022	2.1022
C8	2.3873	2.8287	4.2317	5.0586	4.8160	3.6551	1.4233		2.5373	4.8872	6.1316	5.7750	3.9556	1.0999	1.1074	1.1074
H9	2.1812	1.0929	2.1643	3.4241	3.9007	3.4352	2.7579	2.5373		2.4745	4.3253	4.9960	4.3271	3.6277	2.3265	2.3265
H10	3.4155	2.1588	1.0954	2.1667	3.4156	3.8937	4.6126	4.8872	2.4745		2.5026	4.3257	4.9875	5.9853	4.6772	4.6772
H11	3.9106	3.4317	2.1695	1.0943	2.1746	3.4251	5.2789	6.1316	4.3253	2.5026		2.5085	4.3418	7.1328	6.1411	6.1411
H12	3.4190	3.9032	3.4147	2.1724	1.0952	2.1554	4.5066	5.7750	4.9960	4.3257	2.5085		2.5055	6.5289	6.0520	6.0520
H13	2.1571	3.4186	3.8923	3.4343	2.1787	1.0941	2.5349	3.9556	4.3271	4.9875	4.3418	2.5055		4.4316	4.4632	4.4632
H14	3.2742	3.9061	5.3030	6.0464	5.6494	4.3737	2.0223	1.0999	3.6277	5.9853	7.1328	6.5289	4.4316		1.7999	1.7999
H15	2.7202	2.8156	4.1571	5.1138	5.0521	4.0325	2.1022	1.1074	2.3265	4.6772	6.1411	6.0520	4.4632	1.7999		1.8026
H16	2.7202	2.8156	4.1571	5.1138	5.0521	4.0325	2.1022	1.1074	2.3265	4.6772	6.1411	6.0520	4.4632	1.7999	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.411	C1	C2	H9	120.964
C1	C6	C5	119.992	C1	C6	H13	118.419
C1	O7	C8	117.303	C2	C1	C6	119.831
C2	C1	O7	124.734	C2	C3	C4	120.994
C2	C3	H10	118.927	C3	C2	H9	119.625
C3	C4	C5	119.180	C3	C4	H11	120.426
C4	C3	H10	120.079	C4	C5	C6	120.593
C4	C5	H12	120.105	C5	C4	H11	120.394
C5	C6	H13	121.588	C6	C1	O7	115.435
C6	C5	H12	119.303	O7	C8	H14	105.833
O7	C8	H15	111.732	O7	C8	H16	111.732
H14	C8	H15	109.257	H14	C8	H16	109.257
H15	C8	H16	108.949

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBEultrafine/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	0.350
2	C	-0.198
3	C	-0.150
4	C	-0.140
5	C	-0.146
6	C	-0.178
7	O	-0.459
8	C	-0.274
9	H	0.136
10	H	0.136
11	H	0.132
12	H	0.137
13	H	0.143
14	H	0.181
15	H	0.165
16	H	0.165

	x	y	z	Total
	1.304	0.244	0.000	1.327
CHELPG
AIM
ESP

	x	y	z
x	13.247	1.654	0.000
y	1.654	14.695	0.000
z	0.000	0.000	4.991

<r²>	276.199
(<r²>)^1/2	16.619

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)