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	hartrees
Energy at 0K	-345.696378
Energy at 298.15K	-345.705167
HF Energy	-344.580341
Nuclear repulsion energy	344.986957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3085	7.54
2	A'	3227	3073	9.10
3	A'	3218	3065	24.90
4	A'	3201	3048	14.34
5	A'	3193	3041	1.52
6	A'	3180	3029	26.29
7	A'	3050	2905	41.19
8	A'	1701	1620	66.24
9	A'	1682	1602	18.28
10	A'	1573	1498	69.63
11	A'	1557	1482	44.73
12	A'	1524	1451	4.66
13	A'	1513	1441	12.16
14	A'	1376	1311	5.47
15	A'	1347	1283	126.19
16	A'	1298	1236	99.28
17	A'	1230	1172	6.57
18	A'	1227	1169	4.72
19	A'	1201	1144	3.49
20	A'	1129	1075	8.51
21	A'	1102	1049	46.06
22	A'	1065	1014	2.41
23	A'	1023	975	0.57
24	A'	809	771	15.72
25	A'	633	603	0.32
26	A'	565	538	5.69
27	A'	450	429	0.62
28	A'	267	254	2.69
29	A"	3119	2970	41.33
30	A"	1542	1469	5.02
31	A"	1197	1140	0.98
32	A"	916	872	0.00
33	A"	907	864	0.99
34	A"	849	809	2.19
35	A"	817	778	0.22
36	A"	743	707	89.47
37	A"	579	552	0.03
38	A"	497	473	5.38
39	A"	411	391	0.01
40	A"	284	270	0.41
41	A"	215	204	0.50
42	A"	83	79	5.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	0.935	-0.511	0.000
C3	0.482	-1.838	0.000
C4	-0.878	-2.133	0.000
C5	-1.805	-1.082	0.000
C6	-1.374	0.240	0.000
O7	0.313	1.864	0.000
C8	1.693	2.209	0.000
H9	2.003	-0.313	0.000
H10	1.215	-2.645	0.000
H11	-1.218	-3.167	0.000
H12	-2.873	-1.296	0.000
H13	-2.077	1.070	0.000
H14	1.723	3.301	0.000
H15	2.202	1.830	0.897
H16	2.202	1.830	-0.897

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3973	2.4143	2.8019	2.4186	1.4035	1.3729	2.3866	2.1720	3.3967	3.8903	3.4030	2.1463	3.2653	2.7107	2.7107
C2	1.3973		1.4021	2.4327	2.7989	2.4273	2.4553	2.8241	1.0862	2.1518	3.4189	3.8882	3.4011	3.8931	2.8087	2.8087
C3	2.4143	1.4021		1.3920	2.4093	2.7857	3.7062	4.2247	2.1535	1.0894	2.1580	3.3991	3.8734	5.2871	4.1489	4.1489
C4	2.8019	2.4327	1.3920		1.4017	2.4238	4.1711	5.0467	3.4077	2.1544	1.0884	2.1638	3.4198	6.0249	5.0985	5.0985
C5	2.4186	2.7989	2.4093	1.4017		1.3901	3.6287	4.8034	3.8849	3.4003	2.1664	1.0892	2.1687	5.6268	5.0338	5.0338
C6	1.4035	2.4273	2.7857	2.4238	1.3901		2.3421	3.6451	3.4213	3.8751	3.4101	2.1462	1.0880	4.3546	4.0146	4.0146
O7	1.3729	2.4553	3.7062	4.1711	3.6287	2.3421		1.4227	2.7560	4.5980	5.2592	4.4877	2.5184	2.0130	2.0910	2.0910
C8	2.3866	2.8241	4.2247	5.0467	4.8034	3.6451	1.4227		2.5413	4.8774	6.1140	5.7568	3.9385	1.0926	1.0985	1.0985
H9	2.1720	1.0862	2.1535	3.4077	3.8849	3.4213	2.7560	2.5413		2.4611	4.3033	4.9742	4.3074	3.6254	2.3313	2.3313
H10	3.3967	2.1518	1.0894	2.1544	3.4003	3.8751	4.5980	4.8774	2.4611		2.4880	4.3047	4.9627	5.9677	4.6688	4.6688
H11	3.8903	3.4189	2.1580	1.0884	2.1664	3.4101	5.2592	6.1140	4.3033	2.4880		2.4985	4.3231	7.1056	6.1210	6.1210
H12	3.4030	3.8882	3.3991	2.1638	1.0892	2.1462	4.4877	5.7568	4.9742	4.3047	2.4985		2.4961	6.5006	6.0275	6.0275
H13	2.1463	3.4011	3.8734	3.4198	2.1687	1.0880	2.5184	3.9385	4.3074	4.9627	4.3231	2.4961		4.4062	4.4370	4.4370
H14	3.2653	3.8931	5.2871	6.0249	5.6268	4.3546	2.0130	1.0926	3.6254	5.9677	7.1056	6.5006	4.4062		1.7888	1.7888
H15	2.7107	2.8087	4.1489	5.0985	5.0338	4.0146	2.0910	1.0985	2.3313	4.6688	6.1210	6.0275	4.4370	1.7888		1.7934
H16	2.7107	2.8087	4.1489	5.0985	5.0338	4.0146	2.0910	1.0985	2.3313	4.6688	6.1210	6.0275	4.4370	1.7888	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.180	C1	C2	H9	121.487
C1	C6	C5	119.939	C1	C6	H13	118.407
C1	O7	C8	117.221	C2	C1	C6	120.142
C2	C1	O7	124.826	C2	C3	C4	121.069
C2	C3	H10	118.924	C3	C2	H9	119.332
C3	C4	C5	119.173	C3	C4	H11	120.426
C4	C3	H10	120.006	C4	C5	C6	120.496
C4	C5	H12	120.088	C5	C4	H11	120.401
C5	C6	H13	121.654	C6	C1	O7	115.032
C6	C5	H12	119.415	O7	C8	H14	105.565
O7	C8	H15	111.422	O7	C8	H16	111.422
H14	C8	H15	109.455	H14	C8	H16	109.455
H15	C8	H16	109.433

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: QCISD/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	0.432
2	C	-0.286
3	C	-0.184
4	C	-0.224
5	C	-0.185
6	C	-0.250
7	O	-0.662
8	C	-0.186
9	H	0.207
10	H	0.202
11	H	0.199
12	H	0.204
13	H	0.217
14	H	0.191
15	H	0.163
16	H	0.163

<r²>	274.961
(<r²>)^1/2	16.582

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)