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	hartrees
Energy at 0K	-346.708550
Energy at 298.15K	-346.717522
Nuclear repulsion energy	346.256536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3094	4.53
2	A'	3243	3087	9.54
3	A'	3236	3080	18.70
4	A'	3220	3065	10.62
5	A'	3213	3058	1.88
6	A'	3185	3031	19.52
7	A'	3041	2894	55.89
8	A'	1680	1599	88.53
9	A'	1660	1580	20.56
10	A'	1549	1474	111.55
11	A'	1517	1444	30.87
12	A'	1501	1429	8.03
13	A'	1484	1412	5.77
14	A'	1393	1326	26.07
15	A'	1346	1281	3.13
16	A'	1314	1251	221.67
17	A'	1214	1155	6.55
18	A'	1203	1145	10.89
19	A'	1184	1127	1.87
20	A'	1115	1061	17.69
21	A'	1102	1048	40.24
22	A'	1057	1006	2.85
23	A'	1014	965	0.38
24	A'	810	771	15.80
25	A'	627	596	0.48
26	A'	562	535	5.84
27	A'	450	428	0.90
28	A'	260	247	2.79
29	A"	3111	2961	36.98
30	A"	1503	1431	9.26
31	A"	1180	1123	0.72
32	A"	998	950	0.09
33	A"	979	932	0.09
34	A"	901	857	7.30
35	A"	835	795	0.21
36	A"	769	732	78.09
37	A"	703	669	24.78
38	A"	522	496	10.97
39	A"	424	404	0.00
40	A"	279	265	0.43
41	A"	212	202	0.20
42	A"	96	92	4.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.927	-0.514	0.000
C3	0.472	-1.834	0.000
C4	-0.887	-2.123	0.000
C5	-1.806	-1.070	0.000
C6	-1.371	0.247	0.000
O7	0.330	1.849	0.000
C8	1.698	2.194	0.000
H9	1.991	-0.317	0.000
H10	1.199	-2.640	0.000
H11	-1.231	-3.151	0.000
H12	-2.871	-1.278	0.000
H13	-2.071	1.075	0.000
H14	1.733	3.283	0.000
H15	2.207	1.817	0.894
H16	2.207	1.817	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3965	2.4117	2.7980	2.4132	1.3998	1.3590	2.3768	2.1645	3.3900	3.8823	3.3931	2.1412	3.2523	2.7065	2.7065
C2	1.3965		1.3965	2.4247	2.7884	2.4200	2.4372	2.8157	1.0828	2.1436	3.4073	3.8736	3.3925	3.8815	2.8058	2.8058
C3	2.4117	1.3965		1.3896	2.4024	2.7797	3.6861	4.2108	2.1471	1.0853	2.1526	3.3887	3.8637	5.2703	4.1403	4.1403
C4	2.7980	2.4247	1.3896		1.3970	2.4185	4.1543	5.0318	3.3982	2.1493	1.0842	2.1559	3.4094	6.0073	5.0889	5.0889
C5	2.4132	2.7884	2.4024	1.3970		1.3871	3.6171	4.7885	3.8711	3.3900	2.1590	1.0852	2.1610	5.6100	5.0237	5.0237
C6	1.3998	2.4200	2.7797	2.4185	1.3871		2.3365	3.6341	3.4091	3.8649	3.4010	2.1391	1.0842	4.3416	4.0081	4.0081
O7	1.3590	2.4372	3.6861	4.1543	3.6171	2.3365		1.4106	2.7301	4.5726	5.2382	4.4748	2.5229	2.0060	2.0795	2.0795
C8	2.3768	2.8157	4.2108	5.0318	4.7885	3.6341	1.4106		2.5286	4.8601	6.0950	5.7382	3.9316	1.0893	1.0961	1.0961
H9	2.1645	1.0828	2.1471	3.3982	3.8711	3.4091	2.7301	2.5286		2.4545	4.2912	4.9563	4.2943	3.6094	2.3240	2.3240
H10	3.3900	2.1436	1.0853	2.1493	3.3900	3.8649	4.5726	4.8601	2.4545		2.4827	4.2915	4.9488	5.9472	4.6565	4.6565
H11	3.8823	3.4073	2.1526	1.0842	2.1590	3.4010	5.2382	6.0950	4.2912	2.4827		2.4896	4.3084	7.0839	6.1075	6.1075
H12	3.3931	3.8736	3.3887	2.1559	1.0852	2.1391	4.4748	5.7382	4.9563	4.2915	2.4896		2.4847	6.4805	6.0136	6.0136
H13	2.1412	3.3925	3.8637	3.4094	2.1610	1.0842	2.5229	3.9316	4.2943	4.9488	4.3084	2.4847		4.3986	4.4333	4.4333
H14	3.2523	3.8815	5.2703	6.0073	5.6100	4.3416	2.0060	1.0893	3.6094	5.9472	7.0839	6.4805	4.3986		1.7814	1.7814
H15	2.7065	2.8058	4.1403	5.0889	5.0237	4.0081	2.0795	1.0961	2.3240	4.6565	6.1075	6.0136	4.4333	1.7814		1.7885
H16	2.7065	2.8058	4.1403	5.0889	5.0237	4.0081	2.0795	1.0961	2.3240	4.6565	6.1075	6.0136	4.4333	1.7814	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.425	C1	C2	H9	121.109
C1	C6	C5	119.979	C1	C6	H13	118.541
C1	O7	C8	118.215	C2	C1	C6	119.872
C2	C1	O7	124.374	C2	C3	C4	120.987
C2	C3	H10	118.954	C3	C2	H9	119.466
C3	C4	C5	119.118	C3	C4	H11	120.454
C4	C3	H10	120.059	C4	C5	C6	120.618
C4	C5	H12	120.061	C5	C4	H11	120.427
C5	C6	H13	121.479	C6	C1	O7	115.754
C6	C5	H12	119.321	O7	C8	H14	106.018
O7	C8	H15	111.495	O7	C8	H16	111.495
H14	C8	H15	109.203	H14	C8	H16	109.203
H15	C8	H16	109.338

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: mPW1PW91/6-31+G**

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	-0.513
2	C	0.545
3	C	-0.528
4	C	-0.085
5	C	-0.254
6	C	0.062
7	O	-0.305
8	C	-0.202
9	H	0.150
10	H	0.158
11	H	0.156
12	H	0.160
13	H	0.164
14	H	0.171
15	H	0.161
16	H	0.161

	x	y	z	Total
	1.385	0.100	0.000	1.388
CHELPG
AIM
ESP

	x	y	z
x	13.963	1.402	0.000
y	1.402	15.234	0.000
z	0.000	0.000	7.684

<r²>	273.494
(<r²>)^1/2	16.538

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)