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	hartrees
Energy at 0K	-343.453441
Energy at 298.15K	-343.462305
HF Energy	-342.665319
Nuclear repulsion energy	341.118099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3092	3.55
2	A'	3184	3086	9.34
3	A'	3170	3073	21.55
4	A'	3152	3055	10.71
5	A'	3143	3046	0.83
6	A'	3124	3028	23.30
7	A'	3009	2916	29.92
8	A'	1622	1572	48.69
9	A'	1600	1551	11.43
10	A'	1587	1538	24.34
11	A'	1543	1495	43.30
12	A'	1510	1463	27.49
13	A'	1498	1452	2.57
14	A'	1387	1345	0.48
15	A'	1281	1242	116.21
16	A'	1251	1213	73.18
17	A'	1232	1194	10.85
18	A'	1203	1166	0.86
19	A'	1176	1140	10.50
20	A'	1105	1071	5.35
21	A'	1047	1015	7.53
22	A'	1040	1008	23.68
23	A'	1002	971	14.69
24	A'	782	758	12.55
25	A'	649	629	0.25
26	A'	559	542	7.73
27	A'	441	428	0.55
28	A'	249	241	3.63
29	A"	3060	2966	41.39
30	A"	1569	1521	5.17
31	A"	1175	1139	0.20
32	A"	945	916	0.00
33	A"	938	909	0.04
34	A"	882	855	9.99
35	A"	837	811	0.04
36	A"	756	733	98.16
37	A"	684	663	8.76
38	A"	514	498	4.97
39	A"	425	412	0.02
40	A"	274	266	1.24
41	A"	211	204	0.66
42	A"	81	79	7.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.525	0.000
C2	0.922	-0.533	0.000
C3	0.457	-1.866	0.000
C4	-0.917	-2.144	0.000
C5	-1.839	-1.074	0.000
C6	-1.385	0.249	0.000
O7	0.337	1.889	0.000
C8	1.769	2.224	0.000
H9	1.994	-0.346	0.000
H10	1.180	-2.682	0.000
H11	-1.271	-3.174	0.000
H12	-2.910	-1.276	0.000
H13	-2.074	1.091	0.000
H14	1.800	3.318	0.000
H15	2.275	1.836	0.897
H16	2.275	1.836	-0.897

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4038	2.4342	2.8227	2.4375	1.4125	1.4047	2.4519	2.1758	3.4170	3.9120	3.4227	2.1502	3.3221	2.7742	2.7742
C2	1.4038		1.4117	2.4455	2.8142	2.4365	2.4916	2.8834	1.0874	2.1640	3.4333	3.9041	3.4086	3.9493	2.8713	2.8713
C3	2.4342	1.4117		1.4019	2.4287	2.8045	3.7565	4.2944	2.1612	1.0902	2.1674	3.4183	3.8923	5.3545	4.2203	4.2203
C4	2.8227	2.4455	1.4019		1.4126	2.4387	4.2237	5.1275	3.4214	2.1648	1.0892	2.1740	3.4361	6.1003	5.1801	5.1801
C5	2.4375	2.8142	2.4287	1.4126		1.3990	3.6764	4.8879	3.9015	3.4204	2.1759	1.0899	2.1780	5.7035	5.1183	5.1183
C6	1.4125	2.4365	2.8045	2.4387	1.3990		2.3780	3.7209	3.4309	3.8946	3.4255	2.1569	1.0881	4.4226	4.0886	4.0886
O7	1.4047	2.4916	3.7565	4.2237	3.6764	2.3780		1.4702	2.7821	4.6475	5.3126	4.5346	2.5400	2.0447	2.1359	2.1359
C8	2.4519	2.8834	4.2944	5.1275	4.8879	3.7209	1.4702		2.5795	4.9402	6.1949	5.8429	4.0064	1.0946	1.1005	1.1005
H9	2.1758	1.0874	2.1612	3.4214	3.9015	3.4309	2.7821	2.5795		2.4731	4.3193	4.9913	4.3145	3.6690	2.3759	2.3759
H10	3.4170	2.1640	1.0902	2.1648	3.4204	3.8946	4.6475	4.9402	2.4731		2.4997	4.3249	4.9823	6.0311	4.7339	4.7339
H11	3.9120	3.4333	2.1674	1.0892	2.1759	3.4255	5.3126	6.1949	4.3193	2.4997		2.5083	4.3406	7.1816	6.2031	6.2031
H12	3.4227	3.9041	3.4183	2.1740	1.0899	2.1569	4.5346	5.8429	4.9913	4.3249	2.5083		2.5105	6.5793	6.1133	6.1133
H13	2.1502	3.4086	3.8923	3.4361	2.1780	1.0881	2.5400	4.0064	4.3145	4.9823	4.3406	2.5105		4.4683	4.5026	4.5026
H14	3.3221	3.9493	5.3545	6.1003	5.7035	4.4226	2.0447	1.0946	3.6690	6.0311	7.1816	6.5793	4.4683		1.7961	1.7961
H15	2.7742	2.8713	4.2203	5.1801	5.1183	4.0886	2.1359	1.1005	2.3759	4.7339	6.2031	6.1133	4.5026	1.7961		1.7941
H16	2.7742	2.8713	4.2203	5.1801	5.1183	4.0886	2.1359	1.1005	2.3759	4.7339	6.2031	6.1133	4.5026	1.7961	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.666	C1	C2	H9	121.186
C1	C6	C5	120.218	C1	C6	H13	118.025
C1	O7	C8	117.034	C2	C1	C6	119.800
C2	C1	O7	125.043	C2	C3	C4	120.719
C2	C3	H10	119.194	C3	C2	H9	119.148
C3	C4	C5	119.290	C3	C4	H11	120.406
C4	C3	H10	120.087	C4	C5	C6	120.307
C4	C5	H12	120.072	C5	C4	H11	120.304
C5	C6	H13	121.757	C6	C1	O7	115.158
C6	C5	H12	119.621	O7	C8	H14	104.777
O7	C8	H15	111.566	O7	C8	H16	111.566
H14	C8	H15	109.820	H14	C8	H16	109.820
H15	C8	H16	109.211

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: QCISD/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	0.382
2	C	-0.288
3	C	-0.222
4	C	-0.257
5	C	-0.225
6	C	-0.261
7	O	-0.693
8	C	-0.285
9	H	0.242
10	H	0.241
11	H	0.236
12	H	0.242
13	H	0.260
14	H	0.230
15	H	0.198
16	H	0.198

<r²>	281.552
(<r²>)^1/2	16.780

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)