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	hartrees
Energy at 0K	-346.685935
Energy at 298.15K	-346.694899
Nuclear repulsion energy	347.370690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3093	8.07
2	A'	3216	3083	15.55
3	A'	3208	3075	30.28
4	A'	3192	3059	15.26
5	A'	3184	3052	1.90
6	A'	3166	3035	27.81
7	A'	3021	2896	54.58
8	A'	1677	1607	81.98
9	A'	1656	1587	15.45
10	A'	1549	1485	87.75
11	A'	1521	1458	47.67
12	A'	1500	1438	2.93
13	A'	1484	1423	3.13
14	A'	1384	1326	15.37
15	A'	1352	1296	27.16
16	A'	1304	1250	214.95
17	A'	1217	1166	10.94
18	A'	1208	1158	2.61
19	A'	1179	1130	2.66
20	A'	1116	1070	9.95
21	A'	1099	1053	51.77
22	A'	1056	1012	1.45
23	A'	1010	968	0.43
24	A'	806	773	16.79
25	A'	619	594	0.43
26	A'	560	537	5.25
27	A'	446	427	0.97
28	A'	264	253	2.72
29	A"	3084	2956	48.37
30	A"	1506	1443	8.60
31	A"	1185	1136	0.60
32	A"	977	937	0.24
33	A"	956	916	0.03
34	A"	892	855	10.49
35	A"	826	792	0.00
36	A"	766	734	68.21
37	A"	701	672	25.34
38	A"	519	497	10.22
39	A"	421	404	0.01
40	A"	286	274	0.24
41	A"	214	205	0.42
42	A"	99	95	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	0.918	-0.513	0.000
C3	0.461	-1.827	0.000
C4	-0.894	-2.110	0.000
C5	-1.805	-1.058	0.000
C6	-1.367	0.253	0.000
O7	0.338	1.846	0.000
C8	1.708	2.169	0.000
H9	1.983	-0.321	0.000
H10	1.184	-2.635	0.000
H11	-1.242	-3.136	0.000
H12	-2.870	-1.261	0.000
H13	-2.062	1.084	0.000
H14	1.762	3.255	0.000
H15	2.211	1.783	0.892
H16	2.211	1.783	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3919	2.4046	2.7898	2.4062	1.3954	1.3562	2.3650	2.1589	3.3822	3.8731	3.3849	2.1340	3.2421	2.6925	2.6925
C2	1.3919		1.3911	2.4153	2.7775	2.4100	2.4301	2.7961	1.0821	2.1386	3.3974	3.8617	3.3808	3.8612	2.7825	2.7825
C3	2.4046	1.3911		1.3845	2.3935	2.7689	3.6756	4.1861	2.1413	1.0843	2.1475	3.3793	3.8519	5.2455	4.1102	4.1102
C4	2.7898	2.4153	1.3845		1.3918	2.4092	4.1435	5.0078	3.3880	2.1435	1.0833	2.1509	3.4003	5.9858	5.0593	5.0593
C5	2.4062	2.7775	2.3935	1.3918		1.3818	3.6092	4.7702	3.8594	3.3800	2.1533	1.0843	2.1569	5.5965	5.0002	5.0002
C6	1.3954	2.4100	2.7689	2.4092	1.3818		2.3335	3.6230	3.3986	3.8532	3.3909	2.1334	1.0833	4.3359	3.9929	3.9929
O7	1.3562	2.4301	3.6756	4.1435	3.6092	2.3335		1.4076	2.7211	4.5610	5.2266	4.4662	2.5174	2.0028	2.0763	2.0763
C8	2.3650	2.7961	4.1861	5.0078	4.7702	3.6230	1.4076		2.5050	4.8329	6.0696	5.7205	3.9224	1.0869	1.0945	1.0945
H9	2.1589	1.0821	2.1413	3.3880	3.8594	3.3986	2.7211	2.5050		2.4486	4.2804	4.9437	4.2815	3.5823	2.2967	2.2967
H10	3.3822	2.1386	1.0843	2.1435	3.3800	3.8532	4.5610	4.8329	2.4486		2.4765	4.2810	4.9361	5.9182	4.6234	4.6234
H11	3.8731	3.3974	2.1475	1.0833	2.1533	3.3909	5.2266	6.0696	4.2804	2.4765		2.4838	4.2987	7.0610	6.0759	6.0759
H12	3.3849	3.8617	3.3793	2.1509	1.0843	2.1334	4.4662	5.7205	4.9437	4.2810	2.4838		2.4804	6.4689	5.9907	5.9907
H13	2.1340	3.3808	3.8519	3.4003	2.1569	1.0833	2.5174	3.9224	4.2815	4.9361	4.2987	2.4804		4.3965	4.4208	4.4208
H14	3.2421	3.8612	5.2455	5.9858	5.5965	4.3359	2.0028	1.0869	3.5823	5.9182	7.0610	6.4689	4.3965		1.7784	1.7784
H15	2.6925	2.7825	4.1102	5.0593	5.0002	3.9929	2.0763	1.0945	2.2967	4.6234	6.0759	5.9907	4.4208	1.7784		1.7838
H16	2.6925	2.7825	4.1102	5.0593	5.0002	3.9929	2.0763	1.0945	2.2967	4.6234	6.0759	5.9907	4.4208	1.7784	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.544	C1	C2	H9	121.028
C1	C6	C5	120.086	C1	C6	H13	118.300
C1	O7	C8	117.660	C2	C1	C6	119.688
C2	C1	O7	124.317	C2	C3	C4	120.965
C2	C3	H10	119.011	C3	C2	H9	119.428
C3	C4	C5	119.116	C3	C4	H11	120.482
C4	C3	H10	120.024	C4	C5	C6	120.601
C4	C5	H12	120.101	C5	C4	H11	120.402
C5	C6	H13	121.614	C6	C1	O7	115.995
C6	C5	H12	119.298	O7	C8	H14	106.093
O7	C8	H15	111.541	O7	C8	H16	111.541
H14	C8	H15	109.219	H14	C8	H16	109.219
H15	C8	H16	109.147

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B1B95/6-311G*

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	0.251
2	C	-0.288
3	C	-0.200
4	C	-0.208
5	C	-0.203
6	C	-0.231
7	O	-0.333
8	C	-0.501
9	H	0.225
10	H	0.200
11	H	0.198
12	H	0.201
13	H	0.213
14	H	0.237
15	H	0.221
16	H	0.221

	x	y	z	Total
	1.335	0.112	0.000	1.340
CHELPG
AIM
ESP

	x	y	z
x	13.245	1.476	0.000
y	1.476	14.438	0.000
z	0.000	0.000	5.877

<r²>	271.370
(<r²>)^1/2	16.473

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)