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	hartrees
Energy at 0K	-344.864540
Energy at 298.15K	-344.873409
Nuclear repulsion energy	347.417415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3099	1.32
2	A'	3146	3095	6.80
3	A'	3141	3089	9.47
4	A'	3125	3074	7.34
5	A'	3119	3068	2.20
6	A'	3092	3042	12.21
7	A'	2934	2886	50.91
8	A'	1659	1632	82.24
9	A'	1635	1609	17.64
10	A'	1517	1492	128.66
11	A'	1470	1446	3.81
12	A'	1448	1425	49.58
13	A'	1429	1406	6.18
14	A'	1419	1395	3.05
15	A'	1310	1288	153.78
16	A'	1285	1264	1.57
17	A'	1165	1146	2.66
18	A'	1154	1136	9.59
19	A'	1139	1120	1.96
20	A'	1104	1086	36.45
21	A'	1081	1063	8.32
22	A'	1038	1021	2.25
23	A'	986	970	0.08
24	A'	803	790	12.28
25	A'	609	599	0.34
26	A'	550	541	4.99
27	A'	444	437	0.99
28	A'	269	264	2.46
29	A"	2998	2950	29.84
30	A"	1429	1405	9.78
31	A"	1138	1119	0.04
32	A"	946	931	0.22
33	A"	918	903	0.06
34	A"	860	846	7.90
35	A"	796	783	0.00
36	A"	745	733	49.55
37	A"	686	675	18.51
38	A"	508	500	6.71
39	A"	415	408	0.06
40	A"	288	283	0.18
41	A"	219	216	0.71
42	A"	112	110	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.538	0.000
C2	0.920	-0.510	0.000
C3	0.458	-1.823	0.000
C4	-0.901	-2.100	0.000
C5	-1.812	-1.045	0.000
C6	-1.370	0.266	0.000
O7	0.344	1.844	0.000
C8	1.712	2.136	0.000
H9	1.995	-0.309	0.000
H10	1.185	-2.642	0.000
H11	-1.255	-3.136	0.000
H12	-2.888	-1.249	0.000
H13	-2.064	1.112	0.000
H14	1.801	3.232	0.000
H15	2.219	1.732	0.899
H16	2.219	1.732	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3945	2.4049	2.7884	2.4063	1.3965	1.3504	2.3418	2.1677	3.3940	3.8828	3.3964	2.1427	3.2405	2.6756	2.6756
C2	1.3945		1.3918	2.4180	2.7835	2.4172	2.4235	2.7621	1.0940	2.1487	3.4099	3.8790	3.3964	3.8445	2.7429	2.7429
C3	2.4049	1.3918		1.3872	2.3989	2.7750	3.6687	4.1528	2.1575	1.0956	2.1585	3.3947	3.8694	5.2304	4.0679	4.0679
C4	2.7884	2.4180	1.3872		1.3935	2.4120	4.1364	4.9778	3.4057	2.1556	1.0945	2.1616	3.4162	5.9783	5.0234	5.0234
C5	2.4063	2.7835	2.3989	1.3935		1.3836	3.6049	4.7474	3.8774	3.3956	2.1635	1.0955	2.1718	5.5990	4.9771	4.9771
C6	1.3965	2.4172	2.7750	2.4120	1.3836		2.3296	3.6048	3.4136	3.8706	3.4037	2.1448	1.0948	4.3420	3.9798	3.9798
O7	1.3504	2.4235	3.6687	4.1364	3.6049	2.3296		1.3990	2.7137	4.5645	5.2306	4.4734	2.5171	2.0125	2.0830	2.0830
C8	2.3418	2.7621	4.1528	4.9778	4.7474	3.6048	1.3990		2.4617	4.8073	6.0499	5.7113	3.9129	1.0997	1.1086	1.1086
H9	2.1677	1.0940	2.1575	3.4057	3.8774	3.4136	2.7137	2.4617		2.4697	4.3078	4.9729	4.3012	3.5468	2.2417	2.2417
H10	3.3940	2.1487	1.0956	2.1556	3.3956	3.8706	4.5645	4.8073	2.4697		2.4897	4.3049	4.9650	5.9067	4.5839	4.5839
H11	3.8828	3.4099	2.1585	1.0945	2.1635	3.4037	5.2306	6.0499	4.3078	2.4897		2.4956	4.3242	7.0638	6.0481	6.0481
H12	3.3964	3.8790	3.3947	2.1616	1.0955	2.1448	4.4734	5.7113	4.9729	4.3049	2.4956		2.5001	6.4860	5.9817	5.9817
H13	2.1427	3.3964	3.8694	3.4162	2.1718	1.0948	2.5171	3.9129	4.3012	4.9650	4.3242	2.5001		4.4088	4.4209	4.4209
H14	3.2405	3.8445	5.2304	5.9783	5.5990	4.3420	2.0125	1.0997	3.5468	5.9067	7.0638	6.4860	4.4088		1.7984	1.7984
H15	2.6756	2.7429	4.0679	5.0234	4.9771	3.9798	2.0830	1.1086	2.2417	4.5839	6.0481	5.9817	4.4209	1.7984		1.7981
H16	2.6756	2.7429	4.0679	5.0234	4.9771	3.9798	2.0830	1.1086	2.2417	4.5839	6.0481	5.9817	4.4209	1.7984	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.343	C1	C2	H9	120.697
C1	C6	C5	119.889	C1	C6	H13	118.145
C1	O7	C8	116.792	C2	C1	C6	120.013
C2	C1	O7	123.988	C2	C3	C4	120.936
C2	C3	H10	119.021	C3	C2	H9	119.960
C3	C4	C5	119.240	C3	C4	H11	120.410
C4	C3	H10	120.043	C4	C5	C6	120.578
C4	C5	H12	120.082	C5	C4	H11	120.350
C5	C6	H13	121.966	C6	C1	O7	115.998
C6	C5	H12	119.340	O7	C8	H14	106.689
O7	C8	H15	111.810	O7	C8	H16	111.810
H14	C8	H15	109.045	H14	C8	H16	109.045
H15	C8	H16	108.375

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: SVWN/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	0.290
2	C	-0.140
3	C	-0.139
4	C	-0.114
5	C	-0.129
6	C	-0.134
7	O	-0.425
8	C	-0.224
9	H	0.105
10	H	0.113
11	H	0.109
12	H	0.114
13	H	0.121
14	H	0.160
15	H	0.146
16	H	0.146

	x	y	z	Total
	1.287	0.240	0.000	1.309
CHELPG
AIM
ESP

	x	y	z
x	13.271	1.649	0.000
y	1.649	14.552	0.000
z	0.000	0.000	5.076

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

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

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)