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	hartrees
Energy at 0K	-344.870811
Energy at 298.15K	-344.879849
Nuclear repulsion energy	343.490459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3120	0.43
2	A'	3230	3117	10.65
3	A'	3218	3105	21.78
4	A'	3200	3088	11.00
5	A'	3192	3080	1.38
6	A'	3155	3045	19.73
7	A'	3026	2920	38.88
8	A'	1641	1583	63.82
9	A'	1615	1559	15.62
10	A'	1573	1518	12.99
11	A'	1553	1498	80.06
12	A'	1510	1457	2.26
13	A'	1503	1450	15.72
14	A'	1397	1348	0.24
15	A'	1330	1283	34.75
16	A'	1271	1226	162.53
17	A'	1238	1195	25.47
18	A'	1225	1182	16.16
19	A'	1194	1152	3.15
20	A'	1118	1079	7.39
21	A'	1056	1019	4.08
22	A'	1047	1010	28.51
23	A'	1013	978	27.24
24	A'	795	767	11.67
25	A'	655	632	0.35
26	A'	564	544	8.17
27	A'	446	430	1.22
28	A'	245	236	3.58
29	A"	3079	2970	41.15
30	A"	1557	1502	8.00
31	A"	1161	1121	0.01
32	A"	1033	997	2.16
33	A"	1008	973	0.00
34	A"	946	912	16.46
35	A"	862	831	0.01
36	A"	800	772	51.28
37	A"	734	708	45.00
38	A"	536	517	7.16
39	A"	441	426	0.02
40	A"	276	266	1.34
41	A"	213	205	0.40
42	A"	95	91	6.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.525	0.000
C2	0.912	-0.535	0.000
C3	0.446	-1.854	0.000
C4	-0.920	-2.126	0.000
C5	-1.830	-1.061	0.000
C6	-1.376	0.252	0.000
O7	0.347	1.868	0.000
C8	1.765	2.207	0.000
H9	1.977	-0.348	0.000
H10	1.162	-2.668	0.000
H11	-1.275	-3.149	0.000
H12	-2.896	-1.258	0.000
H13	-2.060	1.090	0.000
H14	1.795	3.297	0.000
H15	2.274	1.824	0.894
H16	2.274	1.824	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3979	2.4197	2.8061	2.4220	1.4031	1.3874	2.4385	2.1611	3.3973	3.8893	3.4010	2.1360	3.3026	2.7671	2.7671
C2	1.3979		1.3982	2.4265	2.7920	2.4194	2.4687	2.8720	1.0816	2.1472	3.4086	3.8759	3.3869	3.9325	2.8672	2.8672
C3	2.4197	1.3982		1.3935	2.4104	2.7844	3.7229	4.2695	2.1469	1.0842	2.1550	3.3951	3.8661	5.3241	4.2030	4.2030
C4	2.8061	2.4265	1.3935		1.4006	2.4211	4.1904	5.0980	3.3994	2.1519	1.0831	2.1581	3.4125	6.0649	5.1582	5.1582
C5	2.4220	2.7920	2.4104	1.4006		1.3893	3.6498	4.8591	3.8735	3.3964	2.1604	1.0840	2.1641	5.6690	5.0959	5.0959
C6	1.4031	2.4194	2.7844	2.4211	1.3893		2.3625	3.7003	3.4064	3.8686	3.4025	2.1423	1.0821	4.3966	4.0735	4.0735
O7	1.3874	2.4687	3.7229	4.1904	3.6498	2.3625		1.4585	2.7513	4.6084	5.2732	4.5044	2.5289	2.0345	2.1245	2.1245
C8	2.4385	2.8720	4.2695	5.0980	4.8591	3.7003	1.4585		2.5641	4.9118	6.1594	5.8083	3.9845	1.0902	1.0971	1.0971
H9	2.1611	1.0816	2.1469	3.3994	3.8735	3.4064	2.7513	2.5641		2.4583	4.2925	4.9574	4.2854	3.6497	2.3679	2.3679
H10	3.3973	2.1472	1.0842	2.1519	3.3964	3.8686	4.6084	4.9118	2.4583		2.4850	4.2963	4.9502	5.9980	4.7129	4.7129
H11	3.8893	3.4086	2.1550	1.0831	2.1604	3.4025	5.2732	6.1594	4.2925	2.4850		2.4907	4.3118	7.1403	6.1753	6.1753
H12	3.4010	3.8759	3.3951	2.1581	1.0840	2.1423	4.5044	5.8083	4.9574	4.2963	2.4907		2.4932	6.5388	6.0851	6.0851
H13	2.1360	3.3869	3.8661	3.4125	2.1641	1.0821	2.5289	3.9845	4.2854	4.9502	4.3118	2.4932		4.4414	4.4849	4.4849
H14	3.3026	3.9325	5.3241	6.0649	5.6690	4.3966	2.0345	1.0902	3.6497	5.9980	7.1403	6.5388	4.4414		1.7878	1.7878
H15	2.7671	2.8672	4.2030	5.1582	5.0959	4.0735	2.1245	1.0971	2.3679	4.7129	6.1753	6.0851	4.4849	1.7878		1.7873
H16	2.7671	2.8672	4.2030	5.1582	5.0959	4.0735	2.1245	1.0971	2.3679	4.7129	6.1753	6.0851	4.4849	1.7878	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.856	C1	C2	H9	120.751
C1	C6	C5	120.299	C1	C6	H13	117.946
C1	O7	C8	117.912	C2	C1	C6	119.478
C2	C1	O7	124.829	C2	C3	C4	120.724
C2	C3	H10	119.221	C3	C2	H9	119.393
C3	C4	C5	119.235	C3	C4	H11	120.425
C4	C3	H10	120.054	C4	C5	C6	120.408
C4	C5	H12	120.063	C5	C4	H11	120.340
C5	C6	H13	121.756	C6	C1	O7	115.693
C6	C5	H12	119.529	O7	C8	H14	105.005
O7	C8	H15	111.695	O7	C8	H16	111.695
H14	C8	H15	109.636	H14	C8	H16	109.636
H15	C8	H16	109.092

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B3LYP/3-21G

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	0.312
2	C	-0.219
3	C	-0.186
4	C	-0.195
5	C	-0.187
6	C	-0.193
7	O	-0.551
8	C	-0.331
9	H	0.186
10	H	0.186
11	H	0.181
12	H	0.187
13	H	0.199
14	H	0.220
15	H	0.196
16	H	0.196

	x	y	z	Total
	1.559	0.085	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	12.294	1.620	0.000
y	1.620	13.527	0.000
z	0.000	0.000	3.842

<r²>	277.856
(<r²>)^1/2	16.669

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)