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	hartrees
Energy at 0K	-344.649800
Energy at 298.15K	-344.659197
Nuclear repulsion energy	348.338086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3058	11.58
2	A'	3371	3049	19.86
3	A'	3361	3039	44.02
4	A'	3343	3024	20.05
5	A'	3333	3014	1.17
6	A'	3304	2988	49.50
7	A'	3184	2879	53.12
8	A'	1798	1626	96.98
9	A'	1776	1606	26.42
10	A'	1667	1508	91.11
11	A'	1650	1493	38.47
12	A'	1623	1468	30.81
13	A'	1612	1458	1.94
14	A'	1470	1329	3.74
15	A'	1422	1286	291.99
16	A'	1337	1209	44.32
17	A'	1315	1189	2.44
18	A'	1286	1163	12.04
19	A'	1205	1090	4.59
20	A'	1183	1070	60.55
21	A'	1174	1062	12.46
22	A'	1116	1009	2.26
23	A'	1077	974	2.72
24	A'	857	775	18.51
25	A'	674	610	0.55
26	A'	601	544	6.94
27	A'	476	431	0.87
28	A'	274	248	2.95
29	A"	3242	2932	64.46
30	A"	1641	1484	5.87
31	A"	1295	1171	3.08
32	A"	1096	991	0.50
33	A"	1081	978	0.00
34	A"	997	901	14.70
35	A"	923	835	0.02
36	A"	846	765	86.81
37	A"	767	693	23.33
38	A"	571	516	9.61
39	A"	462	418	0.00
40	A"	305	276	0.81
41	A"	233	211	0.15
42	A"	83	75	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.523	0.000
C2	0.928	-0.505	0.000
C3	0.488	-1.825	0.000
C4	-0.857	-2.127	0.000
C5	-1.780	-1.088	0.000
C6	-1.360	0.224	0.000
O7	0.311	1.834	0.000
C8	1.650	2.231	0.000
H9	1.981	-0.305	0.000
H10	1.217	-2.616	0.000
H11	-1.187	-3.150	0.000
H12	-2.834	-1.304	0.000
H13	-2.063	1.036	0.000
H14	1.645	3.310	0.000
H15	2.169	1.879	0.885
H16	2.169	1.879	-0.885

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3850	2.3983	2.7855	2.4007	1.3931	1.3473	2.3750	2.1471	3.3666	3.8603	3.3719	2.1257	3.2363	2.7069	2.7069
C2	1.3850		1.3909	2.4113	2.7696	2.4014	2.4192	2.8304	1.0726	2.1301	3.3861	3.8451	3.3644	3.8823	2.8302	2.8302
C3	2.3983	1.3909		1.3783	2.3850	2.7593	3.6632	4.2193	2.1310	1.0757	2.1357	3.3622	3.8333	5.2637	4.1628	4.1628
C4	2.7855	2.4113	1.3783		1.3906	2.4044	4.1299	5.0281	3.3728	2.1307	1.0747	2.1415	3.3859	5.9854	5.0981	5.0981
C5	2.4007	2.7696	2.3850	1.3906		1.3768	3.5930	4.7731	3.8420	3.3644	2.1461	1.0756	2.1428	5.5743	5.0182	5.0182
C6	1.3931	2.4014	2.7593	2.4044	1.3768		2.3212	3.6187	3.3832	3.8349	3.3782	2.1225	1.0742	4.3081	3.9978	3.9978
O7	1.3473	2.4192	3.6632	4.1299	3.5930	2.3212		1.3967	2.7133	4.5409	5.2044	4.4429	2.5044	1.9896	2.0586	2.0586
C8	2.3750	2.8304	4.2193	5.0281	4.7731	3.6187	1.3967		2.5572	4.8661	6.0834	5.7101	3.9006	1.0788	1.0849	1.0849
H9	2.1471	1.0726	2.1310	3.3728	3.8420	3.3832	2.7133	2.5572		2.4341	4.2584	4.9176	4.2605	3.6301	2.3635	2.3635
H10	3.3666	2.1301	1.0757	2.1307	3.3644	3.8349	4.5409	4.8661	2.4341		2.4629	4.2579	4.9089	5.9411	4.6787	4.6787
H11	3.8603	3.3861	2.1357	1.0747	2.1461	3.3782	5.2044	6.0834	4.2584	2.4629		2.4736	4.2772	7.0537	6.1105	6.1105
H12	3.3719	3.8451	3.3622	2.1415	1.0756	2.1225	4.4429	5.7101	4.9176	4.2579	2.4736		2.4644	6.4307	5.9955	5.9955
H13	2.1257	3.3644	3.8333	3.3859	2.1428	1.0742	2.5044	3.9006	4.2605	4.9089	4.2772	2.4644		4.3496	4.4050	4.4050
H14	3.2363	3.8823	5.2637	5.9854	5.5743	4.3081	1.9896	1.0788	3.6301	5.9411	7.0537	6.4307	4.3496		1.7624	1.7624
H15	2.7069	2.8302	4.1628	5.0981	5.0182	3.9978	2.0586	1.0849	2.3635	4.6787	6.1105	5.9955	4.4050	1.7624		1.7703
H16	2.7069	2.8302	4.1628	5.0981	5.0182	3.9978	2.0586	1.0849	2.3635	4.6787	6.1105	5.9955	4.4050	1.7624	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.532	C1	C2	H9	121.254
C1	C6	C5	120.160	C1	C6	H13	118.417
C1	O7	C8	119.878	C2	C1	C6	119.630
C2	C1	O7	124.599	C2	C3	C4	121.099
C2	C3	H10	118.891	C3	C2	H9	119.213
C3	C4	C5	118.934	C3	C4	H11	120.570
C4	C3	H10	120.010	C4	C5	C6	120.644
C4	C5	H12	119.987	C5	C4	H11	120.496
C5	C6	H13	121.423	C6	C1	O7	115.771
C6	C5	H12	119.369	O7	C8	H14	106.258
O7	C8	H15	111.491	O7	C8	H16	111.491
H14	C8	H15	109.082	H14	C8	H16	109.082
H15	C8	H16	109.347

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/6-311G*

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	0.352
2	C	-0.326
3	C	-0.199
4	C	-0.244
5	C	-0.196
6	C	-0.269
7	O	-0.462
8	C	-0.410
9	H	0.234
10	H	0.217
11	H	0.215
12	H	0.218
13	H	0.229
14	H	0.228
15	H	0.206
16	H	0.206

	x	y	z	Total
	1.366	-0.044	0.000	1.366
CHELPG
AIM
ESP

	x	y	z
x	12.366	1.109	0.000
y	1.109	13.398	0.000
z	0.000	0.000	5.732

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)