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	hartrees
Energy at 0K	-344.583261
Energy at 298.15K	-344.592651
HF Energy	-344.583261
Nuclear repulsion energy	348.140892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3059	10.52
2	A'	3395	3050	14.64
3	A'	3384	3041	37.45
4	A'	3366	3025	18.72
5	A'	3357	3016	1.36
6	A'	3325	2988	44.09
7	A'	3204	2879	47.70
8	A'	1811	1627	93.43
9	A'	1789	1607	24.61
10	A'	1679	1509	92.89
11	A'	1661	1492	29.41
12	A'	1632	1466	33.04
13	A'	1624	1459	4.44
14	A'	1477	1327	3.35
15	A'	1433	1288	296.12
16	A'	1343	1207	33.50
17	A'	1320	1186	2.95
18	A'	1295	1164	10.34
19	A'	1221	1097	3.97
20	A'	1193	1071	45.93
21	A'	1184	1063	24.61
22	A'	1124	1010	2.22
23	A'	1084	974	1.71
24	A'	861	774	17.61
25	A'	676	607	0.45
26	A'	601	540	6.93
27	A'	478	429	0.76
28	A'	275	247	3.09
29	A"	3265	2934	58.88
30	A"	1652	1484	3.95
31	A"	1296	1164	3.21
32	A"	1113	1000	0.76
33	A"	1092	981	0.02
34	A"	1004	902	13.60
35	A"	931	837	0.04
36	A"	851	765	84.36
37	A"	771	693	12.35
38	A"	573	514	4.69
39	A"	464	417	0.00
40	A"	305	274	1.05
41	A"	237	213	0.43
42	A"	83	74	6.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.522	0.000
C2	0.928	-0.507	0.000
C3	0.486	-1.826	0.000
C4	-0.860	-2.127	0.000
C5	-1.783	-1.086	0.000
C6	-1.362	0.226	0.000
O7	0.313	1.835	0.000
C8	1.655	2.229	0.000
H9	1.981	-0.305	0.000
H10	1.215	-2.618	0.000
H11	-1.191	-3.149	0.000
H12	-2.837	-1.302	0.000
H13	-2.063	1.040	0.000
H14	1.654	3.308	0.000
H15	2.173	1.874	0.886
H16	2.173	1.874	-0.886

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3858	2.3982	2.7851	2.4009	1.3935	1.3497	2.3770	2.1475	3.3668	3.8599	3.3724	2.1270	3.2396	2.7075	2.7075
C2	1.3858		1.3910	2.4124	2.7718	2.4040	2.4214	2.8304	1.0727	2.1302	3.3871	3.8474	3.3672	3.8835	2.8286	2.8286
C3	2.3982	1.3910		1.3795	2.3869	2.7616	3.6653	4.2195	2.1324	1.0757	2.1367	3.3641	3.8356	5.2652	4.1611	4.1611
C4	2.7851	2.4124	1.3795		1.3912	2.4057	4.1320	5.0291	3.3749	2.1318	1.0748	2.1419	3.3873	5.9879	5.0974	5.0974
C5	2.4009	2.7718	2.3869	1.3912		1.3778	3.5953	4.7752	3.8443	3.3663	2.1465	1.0756	2.1438	5.5781	5.0187	5.0187
C6	1.3935	2.4040	2.7616	2.4057	1.3778		2.3227	3.6208	3.3852	3.8373	3.3795	2.1236	1.0742	4.3117	3.9987	3.9987
O7	1.3497	2.4214	3.6653	4.1320	3.5953	2.3227		1.3982	2.7139	4.5433	5.2065	4.4455	2.5061	1.9914	2.0597	2.0597
C8	2.3770	2.8304	4.2195	5.0291	4.7752	3.6208	1.3982		2.5549	4.8662	6.0844	5.7129	3.9036	1.0798	1.0854	1.0854
H9	2.1475	1.0727	2.1324	3.3749	3.8443	3.3852	2.7139	2.5549		2.4361	4.2606	4.9199	4.2624	3.6285	2.3600	2.3600
H10	3.3668	2.1302	1.0757	2.1318	3.3663	3.8373	4.5433	4.8662	2.4361		2.4640	4.2596	4.9112	5.9422	4.6771	4.6771
H11	3.8599	3.3871	2.1367	1.0748	2.1465	3.3795	5.2065	6.0844	4.2606	2.4640		2.4737	4.2785	7.0562	6.1097	6.1097
H12	3.3724	3.8474	3.3641	2.1419	1.0756	2.1236	4.4455	5.7129	4.9199	4.2596	2.4737		2.4659	6.4352	5.9965	5.9965
H13	2.1270	3.3672	3.8356	3.3873	2.1438	1.0742	2.5061	3.9036	4.2624	4.9112	4.2785	2.4659		4.3542	4.4069	4.4069
H14	3.2396	3.8835	5.2652	5.9879	5.5781	4.3117	1.9914	1.0798	3.6285	5.9422	7.0562	6.4352	4.3542		1.7640	1.7640
H15	2.7075	2.8286	4.1611	5.0974	5.0187	3.9987	2.0597	1.0854	2.3600	4.6771	6.1097	5.9965	4.4069	1.7640		1.7715
H16	2.7075	2.8286	4.1611	5.0974	5.0187	3.9987	2.0597	1.0854	2.3600	4.6771	6.1097	5.9965	4.4069	1.7640	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.464	C1	C2	H9	121.211
C1	C6	C5	120.073	C1	C6	H13	118.490
C1	O7	C8	119.758	C2	C1	C6	119.759
C2	C1	O7	124.542	C2	C3	C4	121.093
C2	C3	H10	118.892	C3	C2	H9	119.325
C3	C4	C5	118.970	C3	C4	H11	120.554
C4	C3	H10	120.015	C4	C5	C6	120.641
C4	C5	H12	119.976	C5	C4	H11	120.476
C5	C6	H13	121.437	C6	C1	O7	115.699
C6	C5	H12	119.383	O7	C8	H14	106.250
O7	C8	H15	111.441	O7	C8	H16	111.441
H14	C8	H15	109.119	H14	C8	H16	109.119
H15	C8	H16	109.383

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/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	0.436
2	C	-0.290
3	C	-0.182
4	C	-0.224
5	C	-0.184
6	C	-0.251
7	O	-0.652
8	C	-0.185
9	H	0.205
10	H	0.201
11	H	0.197
12	H	0.202
13	H	0.214
14	H	0.191
15	H	0.161
16	H	0.161

	x	y	z	Total
	1.347	-0.109	0.000	1.351
CHELPG
AIM
ESP

	x	y	z
x	11.930	1.082	0.000
y	1.082	12.996	0.000
z	0.000	0.000	4.783

<r²>	271.481
(<r²>)^1/2	16.477

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)