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	hartrees
Energy at 0K	-346.665056
Energy at 298.15K	-346.673836
HF Energy	-346.665056
Nuclear repulsion energy	345.147687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3112	7.80
2	A'	3140	3100	14.49
3	A'	3133	3093	24.78
4	A'	3115	3075	14.60
5	A'	3107	3067	2.76
6	A'	3079	3039	24.29
7	A'	2946	2908	62.40
8	A'	1601	1580	69.00
9	A'	1583	1563	20.59
10	A'	1494	1474	68.69
11	A'	1478	1458	30.26
12	A'	1454	1435	4.17
13	A'	1445	1426	10.61
14	A'	1345	1327	15.84
15	A'	1314	1296	2.00
16	A'	1239	1223	220.09
17	A'	1181	1165	13.41
18	A'	1172	1156	25.12
19	A'	1158	1143	3.98
20	A'	1082	1068	8.61
21	A'	1037	1023	48.80
22	A'	1017	1003	13.25
23	A'	977	965	0.38
24	A'	779	768	13.38
25	A'	616	608	0.46
26	A'	550	543	6.40
27	A'	441	435	0.92
28	A'	255	252	2.23
29	A"	3005	2966	41.87
30	A"	1465	1446	7.27
31	A"	1149	1134	0.77
32	A"	964	952	0.05
33	A"	947	934	0.08
34	A"	864	853	4.95
35	A"	801	791	0.26
36	A"	736	726	67.22
37	A"	669	660	14.92
38	A"	501	495	10.45
39	A"	410	404	0.00
40	A"	270	266	0.30
41	A"	203	200	0.15
42	A"	91	90	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.926	-0.519	0.000
C3	0.466	-1.840	0.000
C4	-0.897	-2.125	0.000
C5	-1.814	-1.068	0.000
C6	-1.375	0.251	0.000
O7	0.335	1.857	0.000
C8	1.717	2.196	0.000
H9	1.992	-0.326	0.000
H10	1.191	-2.650	0.000
H11	-1.244	-3.154	0.000
H12	-2.881	-1.273	0.000
H13	-2.076	1.080	0.000
H14	1.757	3.286	0.000
H15	2.222	1.811	0.896
H16	2.222	1.811	-0.896

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4005	2.4169	2.8040	2.4182	1.4032	1.3674	2.3916	2.1688	3.3968	3.8896	3.3994	2.1471	3.2676	2.7164	2.7164
C2	1.4005		1.3986	2.4293	2.7939	2.4261	2.4490	2.8284	1.0834	2.1468	3.4130	3.8806	3.4011	3.8954	2.8133	2.8133
C3	2.4169	1.3986		1.3923	2.4067	2.7856	3.6997	4.2258	2.1495	1.0868	2.1562	3.3943	3.8711	5.2866	4.1497	4.1497
C4	2.8040	2.4293	1.3923		1.3993	2.4235	4.1686	5.0505	3.4032	2.1529	1.0856	2.1590	3.4147	6.0274	5.1018	5.1018
C5	2.4182	2.7939	2.4067	1.3993		1.3898	3.6295	4.8085	3.8772	3.3955	2.1623	1.0867	2.1635	5.6313	5.0380	5.0380
C6	1.4032	2.4261	2.7856	2.4235	1.3898		2.3460	3.6531	3.4159	3.8724	3.4071	2.1425	1.0856	4.3617	4.0221	4.0221
O7	1.3674	2.4490	3.6997	4.1686	3.6295	2.3460		1.4233	2.7413	4.5875	5.2539	4.4877	2.5331	2.0163	2.0897	2.0897
C8	2.3916	2.8284	4.2258	5.0505	4.8085	3.6531	1.4233		2.5375	4.8743	6.1148	5.7600	3.9541	1.0909	1.0979	1.0979
H9	2.1688	1.0834	2.1495	3.4032	3.8772	3.4159	2.7413	2.5375		2.4575	4.2971	4.9639	4.3040	3.6203	2.3291	2.3291
H10	3.3968	2.1468	1.0868	2.1529	3.3955	3.8724	4.5875	4.8743	2.4575		2.4866	4.2982	4.9578	5.9629	4.6654	4.6654
H11	3.8896	3.4130	2.1562	1.0856	2.1623	3.4071	5.2539	6.1148	4.2971	2.4866		2.4933	4.3144	7.1051	6.1212	6.1212
H12	3.3994	3.8806	3.3943	2.1590	1.0867	2.1425	4.4877	5.7600	4.9639	4.2982	2.4933		2.4866	6.5038	6.0297	6.0297
H13	2.1471	3.4011	3.8711	3.4147	2.1635	1.0856	2.5331	3.9541	4.3040	4.9578	4.3144	2.4866		4.4230	4.4512	4.4512
H14	3.2676	3.8954	5.2866	6.0274	5.6313	4.3617	2.0163	1.0909	3.6203	5.9629	7.1051	6.5038	4.4230		1.7872	1.7872
H15	2.7164	2.8133	4.1497	5.1018	5.0380	4.0221	2.0897	1.0979	2.3291	4.6654	6.1212	6.0297	4.4512	1.7872		1.7911
H16	2.7164	2.8133	4.1497	5.1018	5.0380	4.0221	2.0897	1.0979	2.3291	4.6654	6.1212	6.0297	4.4512	1.7872	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.388	C1	C2	H9	121.219
C1	C6	C5	120.038	C1	C6	H13	118.552
C1	O7	C8	118.366	C2	C1	C6	119.798
C2	C1	O7	124.640	C2	C3	C4	121.047
C2	C3	H10	118.946	C3	C2	H9	119.393
C3	C4	C5	119.147	C3	C4	H11	120.428
C4	C3	H10	120.007	C4	C5	C6	120.583
C4	C5	H12	120.060	C5	C4	H11	120.426
C5	C6	H13	121.410	C6	C1	O7	115.563
C6	C5	H12	119.358	O7	C8	H14	106.174
O7	C8	H15	111.297	O7	C8	H16	111.297
H14	C8	H15	109.374	H14	C8	H16	109.374
H15	C8	H16	109.257

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.601
2	C	-0.443
3	C	0.139
4	C	-0.246
5	C	0.112
6	C	-0.317
7	O	-0.665
8	C	-0.047
9	H	0.104
10	H	0.096
11	H	0.102
12	H	0.096
13	H	0.101
14	H	0.108
15	H	0.130
16	H	0.130

	x	y	z	Total
	1.303	0.255	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	15.220	1.732	0.000
y	1.732	16.576	0.000
z	0.000	0.000	8.587

<r²>	275.356
(<r²>)^1/2	16.594

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)