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	hartrees
Energy at 0K	-344.624128
Energy at 298.15K	-344.633507
Nuclear repulsion energy	347.346159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3077	7.40
2	A'	3365	3064	10.71
3	A'	3356	3056	24.23
4	A'	3339	3040	12.61
5	A'	3330	3032	1.34
6	A'	3292	2998	37.73
7	A'	3167	2884	53.10
8	A'	1787	1628	102.14
9	A'	1770	1611	28.64
10	A'	1646	1498	119.72
11	A'	1609	1465	13.91
12	A'	1593	1451	6.67
13	A'	1582	1440	16.27
14	A'	1448	1318	5.81
15	A'	1404	1279	270.73
16	A'	1326	1207	42.76
17	A'	1297	1181	7.50
18	A'	1273	1159	12.31
19	A'	1207	1099	2.74
20	A'	1174	1069	39.59
21	A'	1166	1061	34.21
22	A'	1110	1011	2.64
23	A'	1071	975	1.76
24	A'	851	775	16.61
25	A'	669	609	0.61
26	A'	598	544	7.06
27	A'	475	433	0.78
28	A'	275	251	2.69
29	A"	3235	2945	46.08
30	A"	1601	1458	7.31
31	A"	1267	1153	2.51
32	A"	1081	984	0.20
33	A"	1076	980	0.00
34	A"	983	895	9.63
35	A"	915	833	0.11
36	A"	832	758	82.98
37	A"	755	687	22.91
38	A"	564	514	12.04
39	A"	458	417	0.00
40	A"	299	272	0.38
41	A"	229	208	0.06
42	A"	82	75	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.525	0.000
C2	0.929	-0.507	0.000
C3	0.485	-1.829	0.000
C4	-0.865	-2.129	0.000
C5	-1.788	-1.085	0.000
C6	-1.365	0.230	0.000
O7	0.316	1.839	0.000
C8	1.664	2.226	0.000
H9	1.988	-0.307	0.000
H10	1.215	-2.625	0.000
H11	-1.199	-3.156	0.000
H12	-2.847	-1.300	0.000
H13	-2.072	1.046	0.000
H14	1.668	3.311	0.000
H15	2.180	1.866	0.891
H16	2.180	1.866	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3889	2.4035	2.7920	2.4059	1.3964	1.3513	2.3793	2.1549	3.3770	3.8717	3.3821	2.1362	3.2467	2.7101	2.7101
C2	1.3889		1.3944	2.4186	2.7777	2.4095	2.4251	2.8301	1.0773	2.1376	3.3978	3.8586	3.3789	3.8889	2.8268	2.8268
C3	2.4035	1.3944		1.3824	2.3914	2.7676	3.6719	4.2228	2.1388	1.0809	2.1438	3.3734	3.8469	5.2742	4.1618	4.1618
C4	2.7920	2.4186	1.3824		1.3943	2.4119	4.1404	5.0362	3.3847	2.1382	1.0797	2.1488	3.3969	6.0009	5.1018	5.1018
C5	2.4059	2.7777	2.3914	1.3943		1.3810	3.6019	4.7828	3.8548	3.3754	2.1538	1.0809	2.1492	5.5913	5.0245	5.0245
C6	1.3964	2.4095	2.7676	2.4119	1.3810		2.3268	3.6273	3.3952	3.8484	3.3903	2.1305	1.0794	4.3230	4.0047	4.0047
O7	1.3513	2.4251	3.6719	4.1404	3.6019	2.3268		1.4026	2.7206	4.5543	5.2199	4.4565	2.5160	1.9985	2.0665	2.0665
C8	2.3793	2.8301	4.2228	5.0362	4.7828	3.6273	1.4026		2.5536	4.8720	6.0961	5.7257	3.9179	1.0852	1.0909	1.0909
H9	2.1549	1.0773	2.1388	3.3847	3.8548	3.3952	2.7206	2.5536		2.4436	4.2744	4.9357	4.2790	3.6323	2.3567	2.3567
H10	3.3770	2.1376	1.0809	2.1382	3.3754	3.8484	4.5543	4.8720	2.4436		2.4716	4.2729	4.9277	5.9537	4.6796	4.6796
H11	3.8717	3.3978	2.1438	1.0797	2.1538	3.3903	5.2199	6.0961	4.2744	2.4716		2.4822	4.2917	7.0740	6.1183	6.1183
H12	3.3821	3.8586	3.3734	2.1488	1.0809	2.1305	4.4565	5.7257	4.9357	4.2729	2.4822		2.4708	6.4535	6.0077	6.0077
H13	2.1362	3.3789	3.8469	3.3969	2.1492	1.0794	2.5160	3.9179	4.2790	4.9277	4.2917	2.4708		4.3721	4.4211	4.4211
H14	3.2467	3.8889	5.2742	6.0009	5.5913	4.3230	1.9985	1.0852	3.6323	5.9537	7.0740	6.4535	4.3721		1.7734	1.7734
H15	2.7101	2.8268	4.1618	5.1018	5.0245	4.0047	2.0665	1.0909	2.3567	4.6796	6.1183	6.0077	4.4211	1.7734		1.7823
H16	2.7101	2.8268	4.1618	5.1018	5.0245	4.0047	2.0665	1.0909	2.3567	4.6796	6.1183	6.0077	4.4211	1.7734	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.431	C1	C2	H9	121.286
C1	C6	C5	120.046	C1	C6	H13	118.711
C1	O7	C8	119.520	C2	C1	C6	119.778
C2	C1	O7	124.501	C2	C3	C4	121.143
C2	C3	H10	118.893	C3	C2	H9	119.283
C3	C4	C5	118.907	C3	C4	H11	120.580
C4	C3	H10	119.964	C4	C5	C6	120.695
C4	C5	H12	119.952	C5	C4	H11	120.512
C5	C6	H13	121.243	C6	C1	O7	115.722
C6	C5	H12	119.352	O7	C8	H14	106.195
O7	C8	H15	111.335	O7	C8	H16	111.335
H14	C8	H15	109.166	H14	C8	H16	109.166
H15	C8	H16	109.554

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/aug-cc-pVDZ

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	1.299
2	C	0.157
3	C	0.682
4	C	0.281
5	C	0.826
6	C	0.062
7	O	-1.083
8	C	0.874
9	H	-0.756
10	H	-0.461
11	H	-0.442
12	H	-0.445
13	H	-0.515
14	H	-0.322
15	H	-0.078
16	H	-0.078

	x	y	z	Total
	1.310	0.052	0.000	1.311
CHELPG
AIM
ESP

	x	y	z
x	13.948	1.254	0.000
y	1.254	14.941	0.000
z	0.000	0.000	8.317

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)