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	hartrees
Energy at 0K	-346.622308
Energy at 298.15K	-346.631000
HF Energy	-346.622308
Nuclear repulsion energy	342.386681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3114	10.97
2	A'	3129	3104	14.82
3	A'	3120	3095	36.45
4	A'	3103	3078	19.41
5	A'	3095	3070	2.41
6	A'	3071	3047	27.91
7	A'	2939	2915	58.85
8	A'	1601	1588	55.90
9	A'	1581	1568	16.65
10	A'	1502	1490	18.63
11	A'	1493	1480	62.59
12	A'	1460	1448	7.48
13	A'	1454	1442	13.41
14	A'	1341	1330	11.95
15	A'	1316	1305	6.36
16	A'	1236	1226	216.00
17	A'	1180	1171	13.73
18	A'	1175	1166	14.43
19	A'	1160	1151	3.95
20	A'	1081	1073	6.52
21	A'	1030	1022	35.68
22	A'	1012	1004	22.65
23	A'	983	975	1.35
24	A'	774	768	12.62
25	A'	613	608	0.36
26	A'	544	540	5.81
27	A'	434	431	0.98
28	A'	251	249	2.14
29	A"	2991	2967	49.86
30	A"	1479	1467	4.29
31	A"	1145	1136	0.42
32	A"	941	933	0.25
33	A"	913	906	0.03
34	A"	855	848	5.89
35	A"	799	792	0.00
36	A"	740	734	49.67
37	A"	679	673	8.26
38	A"	504	500	3.68
39	A"	412	408	0.01
40	A"	270	268	0.58
41	A"	205	204	0.30
42	A"	94	93	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.534	0.000
C2	0.939	-0.521	0.000
C3	0.485	-1.857	0.000
C4	-0.886	-2.154	0.000
C5	-1.819	-1.094	0.000
C6	-1.386	0.237	0.000
O7	0.325	1.868	0.000
C8	1.700	2.249	0.000
H9	2.011	-0.320	0.000
H10	1.223	-2.666	0.000
H11	-1.229	-3.192	0.000
H12	-2.892	-1.309	0.000
H13	-2.095	1.068	0.000
H14	1.716	3.348	0.000
H15	2.232	1.884	0.899
H16	2.232	1.884	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4121	2.4395	2.8299	2.4412	1.4169	1.3740	2.4145	2.1849	3.4252	3.9231	3.4292	2.1624	3.2958	2.7588	2.7588
C2	1.4121		1.4109	2.4489	2.8169	2.4450	2.4671	2.8722	1.0913	2.1636	3.4399	3.9111	3.4252	3.9459	2.8743	2.8743
C3	2.4395	1.4109		1.4032	2.4275	2.8082	3.7290	4.2815	2.1662	1.0944	2.1727	3.4216	3.9009	5.3482	4.2250	4.2250
C4	2.8299	2.4489	1.4032		1.4119	2.4427	4.2010	5.1058	3.4293	2.1698	1.0932	2.1767	3.4416	6.0859	5.1799	5.1799
C5	2.4412	2.8169	2.4275	1.4119		1.4002	3.6575	4.8535	3.9080	3.4237	2.1792	1.0942	2.1800	5.6768	5.1074	5.1074
C6	1.4169	2.4450	2.8082	2.4427	1.4002		2.3641	3.6830	3.4423	3.9026	3.4327	2.1587	1.0928	4.3925	4.0748	4.0748
O7	1.3740	2.4671	3.7290	4.2010	3.6575	2.3641		1.4259	2.7623	4.6224	5.2938	4.5220	2.5495	2.0300	2.1076	2.1076
C8	2.4145	2.8722	4.2815	5.1058	4.8535	3.6830	1.4259		2.5871	4.9377	6.1787	5.8086	3.9743	1.0992	1.1063	1.1063
H9	2.1849	1.0913	2.1662	3.4293	3.9080	3.4423	2.7623	2.5871		2.4754	4.3301	5.0023	4.3348	3.6792	2.3896	2.3896
H10	3.4252	2.1636	1.0944	2.1698	3.4237	3.9026	4.6224	4.9377	2.4754		2.5071	4.3326	4.9952	6.0338	4.7461	4.7461
H11	3.9231	3.4399	2.1727	1.0932	2.1792	3.4327	5.2938	6.1787	4.3301	2.5071		2.5125	4.3474	7.1720	6.2085	6.2085
H12	3.4292	3.9111	3.4216	2.1767	1.0942	2.1587	4.5220	5.8086	5.0023	4.3326	2.5125		2.5071	6.5511	6.1037	6.1037
H13	2.1624	3.4252	3.9009	3.4416	2.1800	1.0928	2.5495	3.9743	4.3348	4.9952	4.3474	2.5071		4.4407	4.4940	4.4940
H14	3.2958	3.9459	5.3482	6.0859	5.6768	4.3925	2.0300	1.0992	3.6792	6.0338	7.1720	6.5511	4.4407		1.7936	1.7936
H15	2.7588	2.8743	4.2250	5.1799	5.1074	4.0748	2.1076	1.1063	2.3896	4.7461	6.2085	6.1037	4.4940	1.7936		1.7971
H16	2.7588	2.8743	4.2250	5.1799	5.1074	4.0748	2.1076	1.1063	2.3896	4.7461	6.2085	6.1037	4.4940	1.7936	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.575	C1	C2	H9	121.040
C1	C6	C5	120.116	C1	C6	H13	118.417
C1	O7	C8	119.160	C2	C1	C6	119.596
C2	C1	O7	124.624	C2	C3	C4	120.965
C2	C3	H10	118.908	C3	C2	H9	119.385
C3	C4	C5	119.148	C3	C4	H11	120.487
C4	C3	H10	120.127	C4	C5	C6	120.600
C4	C5	H12	120.049	C5	C4	H11	120.365
C5	C6	H13	121.467	C6	C1	O7	115.780
C6	C5	H12	119.351	O7	C8	H14	106.301
O7	C8	H15	112.067	O7	C8	H16	112.067
H14	C8	H15	108.833	H14	C8	H16	108.833
H15	C8	H16	108.633

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: BLYP/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	0.360
2	C	-0.165
3	C	-0.112
4	C	-0.102
5	C	-0.107
6	C	-0.143
7	O	-0.469
8	C	-0.193
9	H	0.099
10	H	0.099
11	H	0.095
12	H	0.100
13	H	0.105
14	H	0.153
15	H	0.140
16	H	0.140

	x	y	z	Total
	1.303	0.216	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	13.333	1.672	0.000
y	1.672	14.790	0.000
z	0.000	0.000	4.948

<r²>	278.860
(<r²>)^1/2	16.699

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)