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	hartrees
Energy at 0K	-346.341843
Energy at 298.15K	-346.350590
Nuclear repulsion energy	343.818425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3109	5.12
2	A'	3147	3103	13.00
3	A'	3140	3097	21.05
4	A'	3122	3080	12.34
5	A'	3115	3073	2.80
6	A'	3086	3044	20.53
7	A'	2941	2900	57.01
8	A'	1620	1597	67.92
9	A'	1598	1576	16.76
10	A'	1497	1477	72.11
11	A'	1470	1450	38.63
12	A'	1453	1433	7.67
13	A'	1433	1414	9.72
14	A'	1374	1355	13.54
15	A'	1300	1282	0.95
16	A'	1261	1244	205.12
17	A'	1172	1156	5.37
18	A'	1165	1149	10.58
19	A'	1149	1133	2.04
20	A'	1080	1066	9.17
21	A'	1053	1038	46.52
22	A'	1025	1011	1.94
23	A'	981	967	0.29
24	A'	783	772	12.68
25	A'	607	599	0.37
26	A'	545	538	5.23
27	A'	437	431	0.98
28	A'	255	252	2.26
29	A"	3004	2963	40.42
30	A"	1452	1432	5.93
31	A"	1137	1121	0.17
32	A"	942	929	0.16
33	A"	917	905	0.04
34	A"	853	841	6.22
35	A"	795	784	0.02
36	A"	738	728	53.58
37	A"	679	670	11.89
38	A"	502	495	5.22
39	A"	409	404	0.02
40	A"	275	272	0.38
41	A"	208	205	0.44
42	A"	100	98	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.536	0.000
C2	0.934	-0.517	0.000
C3	0.476	-1.845	0.000
C4	-0.893	-2.135	0.000
C5	-1.818	-1.077	0.000
C6	-1.381	0.249	0.000
O7	0.326	1.868	0.000
C8	1.711	2.201	0.000
H9	2.007	-0.316	0.000
H10	1.209	-2.658	0.000
H11	-1.239	-3.172	0.000
H12	-2.892	-1.286	0.000
H13	-2.085	1.085	0.000
H14	1.758	3.299	0.000
H15	2.226	1.815	0.900
H16	2.226	1.815	-0.900

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4073	2.4274	2.8156	2.4295	1.4099	1.3717	2.3871	2.1805	3.4144	3.9090	3.4178	2.1564	3.2748	2.7209	2.7209
C2	1.4073		1.4042	2.4399	2.8078	2.4380	2.4612	2.8266	1.0920	2.1581	3.4306	3.9022	3.4179	3.9037	2.8141	2.8141
C3	2.4274	1.4042		1.3993	2.4189	2.7985	3.7155	4.2294	2.1636	1.0945	2.1686	3.4137	3.8915	5.3006	4.1552	4.1552
C4	2.8156	2.4399	1.3993		1.4054	2.4334	4.1841	5.0569	3.4231	2.1657	1.0934	2.1715	3.4336	6.0454	5.1126	5.1126
C5	2.4295	2.8078	2.4189	1.4054		1.3960	3.6423	4.8154	3.8998	3.4146	2.1737	1.0944	2.1782	5.6503	5.0522	5.0522
C6	1.4099	2.4380	2.7985	2.4334	1.3960		2.3523	3.6555	3.4346	3.8929	3.4240	2.1545	1.0933	4.3758	4.0337	4.0337
O7	1.3717	2.4612	3.7155	4.1841	3.6423	2.3523		1.4237	2.7559	4.6108	5.2772	4.5061	2.5353	2.0239	2.1031	2.1031
C8	2.3871	2.8266	4.2294	5.0569	4.8154	3.6555	1.4237		2.5341	4.8841	6.1289	5.7741	3.9562	1.0990	1.1066	1.1066
H9	2.1805	1.0920	2.1636	3.4231	3.8998	3.4346	2.7559	2.5341		2.4740	4.3236	4.9941	4.3256	3.6232	2.3235	2.3235
H10	3.4144	2.1581	1.0945	2.1657	3.4146	3.8929	4.6108	4.8841	2.4740		2.5013	4.3237	4.9859	5.9815	4.6744	4.6744
H11	3.9090	3.4306	2.1686	1.0934	2.1737	3.4240	5.2772	6.1289	4.3236	2.5013		2.5072	4.3403	7.1307	6.1390	6.1390
H12	3.4178	3.9022	3.4137	2.1715	1.0944	2.1545	4.5061	5.7741	4.9941	4.3237	2.5072		2.5050	6.5300	6.0517	6.0517
H13	2.1564	3.4179	3.8915	3.4336	2.1782	1.0933	2.5353	3.9562	4.3256	4.9859	4.3403	2.5050		4.4348	4.4645	4.4645
H14	3.2748	3.9037	5.3006	6.0454	5.6503	4.3758	2.0239	1.0990	3.6232	5.9815	7.1307	6.5300	4.4348		1.7974	1.7974
H15	2.7209	2.8141	4.1552	5.1126	5.0522	4.0337	2.1031	1.1066	2.3235	4.6744	6.1390	6.0517	4.4645	1.7974		1.7997
H16	2.7209	2.8141	4.1552	5.1126	5.0522	4.0337	2.1031	1.1066	2.3235	4.6744	6.1390	6.0517	4.4645	1.7974	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.394	C1	C2	H9	120.963
C1	C6	C5	119.965	C1	C6	H13	118.409
C1	O7	C8	117.278	C2	C1	C6	119.859
C2	C1	O7	124.660	C2	C3	C4	120.994
C2	C3	H10	118.945	C3	C2	H9	119.642
C3	C4	C5	119.188	C3	C4	H11	120.428
C4	C3	H10	120.061	C4	C5	C6	120.600
C4	C5	H12	120.098	C5	C4	H11	120.384
C5	C6	H13	121.626	C6	C1	O7	115.481
C6	C5	H12	119.302	O7	C8	H14	105.977
O7	C8	H15	111.825	O7	C8	H16	111.825
H14	C8	H15	109.158	H14	C8	H16	109.158
H15	C8	H16	108.814

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/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	0.323
2	C	-0.139
3	C	-0.112
4	C	-0.100
5	C	-0.105
6	C	-0.123
7	O	-0.470
8	C	-0.146
9	H	0.093
10	H	0.095
11	H	0.092
12	H	0.096
13	H	0.103
14	H	0.139
15	H	0.127
16	H	0.127

	x	y	z	Total
	1.309	0.256	0.000	1.334
CHELPG
AIM
ESP

	x	y	z
x	13.379	1.678	0.000
y	1.678	14.806	0.000
z	0.000	0.000	5.070

<r²>	276.117
(<r²>)^1/2	16.617

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)