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	hartrees
Energy at 0K	-344.489769
Energy at 298.15K	-344.499103
Nuclear repulsion energy	344.682558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3087	3.11
2	A'	3423	3081	29.66
3	A'	3412	3071	44.53
4	A'	3394	3054	17.86
5	A'	3383	3044	0.85
6	A'	3362	3026	45.21
7	A'	3213	2891	60.76
8	A'	1797	1617	90.34
9	A'	1776	1598	22.76
10	A'	1662	1496	51.28
11	A'	1655	1489	75.59
12	A'	1616	1454	13.95
13	A'	1610	1448	4.12
14	A'	1485	1337	1.63
15	A'	1405	1264	188.36
16	A'	1360	1224	79.90
17	A'	1310	1179	12.06
18	A'	1301	1171	5.65
19	A'	1275	1147	5.75
20	A'	1190	1071	12.66
21	A'	1140	1026	66.53
22	A'	1121	1009	3.35
23	A'	1083	975	5.70
24	A'	839	755	17.46
25	A'	685	617	0.57
26	A'	593	533	10.11
27	A'	467	421	0.80
28	A'	253	228	5.22
29	A"	3294	2964	68.29
30	A"	1654	1488	10.65
31	A"	1269	1142	1.50
32	A"	1147	1032	1.59
33	A"	1125	1013	0.03
34	A"	1041	937	14.86
35	A"	961	865	0.15
36	A"	875	787	126.46
37	A"	787	708	34.93
38	A"	573	516	11.19
39	A"	469	422	0.01
40	A"	286	257	1.90
41	A"	221	198	0.21
42	A"	77	70	10.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.510	0.000
C2	0.923	-0.534	0.000
C3	0.464	-1.856	0.000
C4	-0.898	-2.136	0.000
C5	-1.814	-1.077	0.000
C6	-1.371	0.239	0.000
O7	0.344	1.845	0.000
C8	1.714	2.262	0.000
H9	1.976	-0.342	0.000
H10	1.177	-2.657	0.000
H11	-1.243	-3.151	0.000
H12	-2.867	-1.280	0.000
H13	-2.056	1.062	0.000
H14	1.690	3.339	0.000
H15	2.229	1.910	0.886
H16	2.229	1.910	-0.886

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3937	2.4110	2.7949	2.4105	1.3978	1.3782	2.4511	2.1523	3.3787	3.8666	3.3802	2.1286	3.2946	2.7771	2.7771
C2	1.3937		1.3994	2.4258	2.7906	2.4211	2.4480	2.9055	1.0706	2.1381	3.3975	3.8630	3.3797	3.9474	2.9087	2.9087
C3	2.4110	1.3994		1.3905	2.4073	2.7849	3.7024	4.3033	2.1399	1.0726	2.1430	3.3804	3.8554	5.3368	4.2518	4.2518
C4	2.7949	2.4258	1.3905		1.4005	2.4222	4.1704	5.1156	3.3886	2.1394	1.0718	2.1473	3.4020	6.0556	5.1897	5.1897
C5	2.4105	2.7906	2.4073	1.4005		1.3887	3.6325	4.8579	3.8611	3.3828	2.1511	1.0725	2.1532	5.6368	5.1041	5.1041
C6	1.3978	2.4211	2.7849	2.4222	1.3887		2.3496	3.6897	3.3977	3.8575	3.3925	2.1320	1.0708	4.3562	4.0666	4.0666
O7	1.3782	2.4480	3.7024	4.1704	3.6325	2.3496		1.4324	2.7286	4.5779	5.2419	4.4807	2.5242	2.0105	2.0839	2.0839
C8	2.4511	2.9055	4.3033	5.1156	4.8579	3.6897	1.4324		2.6169	4.9478	6.1683	5.7911	3.9565	1.0769	1.0838	1.0838
H9	2.1523	1.0706	2.1399	3.3886	3.8611	3.3977	2.7286	2.6169		2.4489	4.2729	4.9336	4.2697	3.6914	2.4327	2.4327
H10	3.3787	2.1381	1.0726	2.1394	3.3828	3.8575	4.5779	4.9478	2.4489		2.4705	4.2723	4.9280	6.0170	4.7689	4.7689
H11	3.8666	3.3975	2.1430	1.0718	2.1511	3.3925	5.2419	6.1683	4.2729	2.4705		2.4773	4.2911	7.1215	6.2009	6.2009
H12	3.3802	3.8630	3.3804	2.1473	1.0725	2.1320	4.4807	5.7911	4.9336	4.2723	2.4773		2.4791	6.4882	6.0770	6.0770
H13	2.1286	3.3797	3.8554	3.4020	2.1532	1.0708	2.5242	3.9565	4.2697	4.9280	4.2911	2.4791		4.3829	4.4567	4.4567
H14	3.2946	3.9474	5.3368	6.0556	5.6368	4.3562	2.0105	1.0769	3.6914	6.0170	7.1215	6.4882	4.3829		1.7659	1.7659
H15	2.7771	2.9087	4.2518	5.1897	5.1041	4.0666	2.0839	1.0838	2.4327	4.7689	6.2009	6.0770	4.4567	1.7659		1.7730
H16	2.7771	2.9087	4.2518	5.1897	5.1041	4.0666	2.0839	1.0838	2.4327	4.7689	6.2009	6.0770	4.4567	1.7659	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.359	C1	C2	H9	121.154
C1	C6	C5	119.780	C1	C6	H13	118.552
C1	O7	C8	121.391	C2	C1	C6	120.297
C2	C1	O7	124.055	C2	C3	C4	120.807
C2	C3	H10	119.157	C3	C2	H9	119.487
C3	C4	C5	119.204	C3	C4	H11	120.447
C4	C3	H10	120.035	C4	C5	C6	120.553
C4	C5	H12	119.941	C5	C4	H11	120.349
C5	C6	H13	121.668	C6	C1	O7	115.648
C6	C5	H12	119.506	O7	C8	H14	105.617
O7	C8	H15	111.065	O7	C8	H16	111.065
H14	C8	H15	109.627	H14	C8	H16	109.627
H15	C8	H16	109.756

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/LANL2DZ

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	0.448
2	C	-0.341
3	C	-0.193
4	C	-0.252
5	C	-0.167
6	C	-0.326
7	O	-0.516
8	C	-0.329
9	H	0.223
10	H	0.207
11	H	0.215
12	H	0.211
13	H	0.241
14	H	0.213
15	H	0.183
16	H	0.183

	x	y	z	Total
	1.706	-0.406	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	11.926	1.097	0.000
y	1.097	12.933	0.000
z	0.000	0.000	5.221

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)