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	hartrees
Energy at 0K	-346.822219
Energy at 298.15K	-346.831124
HF Energy	-346.822219
Nuclear repulsion energy	345.813146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3095	5.23
2	A'	3201	3089	21.12
3	A'	3193	3082	25.78
4	A'	3176	3064	12.89
5	A'	3168	3057	3.20
6	A'	3136	3026	26.62
7	A'	2998	2893	50.91
8	A'	1642	1584	64.44
9	A'	1623	1566	18.82
10	A'	1530	1476	52.62
11	A'	1518	1465	48.79
12	A'	1485	1433	7.06
13	A'	1478	1426	14.03
14	A'	1365	1317	23.31
15	A'	1334	1288	5.10
16	A'	1280	1236	215.50
17	A'	1209	1166	6.48
18	A'	1192	1151	17.49
19	A'	1174	1133	2.00
20	A'	1100	1062	7.54
21	A'	1071	1034	51.13
22	A'	1041	1005	2.56
23	A'	1002	967	0.58
24	A'	794	766	13.68
25	A'	613	592	0.42
26	A'	550	530	4.93
27	A'	439	424	0.85
28	A'	253	244	2.16
29	A"	3060	2953	43.38
30	A"	1503	1451	4.75
31	A"	1175	1134	0.97
32	A"	980	946	0.38
33	A"	952	918	0.07
34	A"	894	863	6.31
35	A"	835	806	0.03
36	A"	772	745	49.75
37	A"	706	681	12.37
38	A"	519	501	5.15
39	A"	419	404	0.02
40	A"	277	267	0.28
41	A"	212	205	0.35
42	A"	97	93	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	0.923	-0.515	0.000
C3	0.460	-1.833	0.000
C4	-0.902	-2.114	0.000
C5	-1.816	-1.056	0.000
C6	-1.374	0.259	0.000
O7	0.340	1.855	0.000
C8	1.723	2.164	0.000
H9	1.989	-0.319	0.000
H10	1.183	-2.644	0.000
H11	-1.251	-3.141	0.000
H12	-2.883	-1.258	0.000
H13	-2.068	1.093	0.000
H14	1.784	3.253	0.000
H15	2.223	1.769	0.894
H16	2.223	1.769	-0.894

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3976	2.4125	2.7985	2.4145	1.4010	1.3635	2.3708	2.1643	3.3916	3.8832	3.3950	2.1420	3.2516	2.6952	2.6952
C2	1.3976		1.3970	2.4264	2.7916	2.4234	2.4410	2.7956	1.0838	2.1445	3.4093	3.8773	3.3954	3.8653	2.7764	2.7764
C3	2.4125	1.3970		1.3912	2.4054	2.7828	3.6908	4.1917	2.1512	1.0858	2.1542	3.3923	3.8672	5.2559	4.1091	4.1091
C4	2.7985	2.4264	1.3912		1.3979	2.4202	4.1593	5.0190	3.4026	2.1515	1.0847	2.1577	3.4124	6.0021	5.0642	5.0642
C5	2.4145	2.7916	2.4054	1.3979		1.3883	3.6229	4.7845	3.8753	3.3934	2.1599	1.0857	2.1640	5.6156	5.0096	5.0096
C6	1.4010	2.4234	2.7828	2.4202	1.3883		2.3414	3.6350	3.4117	3.8687	3.4029	2.1404	1.0846	4.3514	4.0017	4.0017
O7	1.3635	2.4410	3.6908	4.1593	3.6229	2.3414		1.4170	2.7292	4.5775	5.2438	4.4810	2.5255	2.0102	2.0865	2.0865
C8	2.3708	2.7956	4.1917	5.0190	4.7845	3.6350	1.4170		2.4973	4.8375	6.0817	5.7377	3.9390	1.0911	1.0980	1.0980
H9	2.1643	1.0838	2.1512	3.4026	3.8753	3.4117	2.7292	2.4973		2.4599	4.2965	4.9611	4.2954	3.5782	2.2841	2.2841
H10	3.3916	2.1445	1.0858	2.1515	3.3934	3.8687	4.5775	4.8375	2.4599		2.4849	4.2955	4.9530	5.9272	4.6211	4.6211
H11	3.8832	3.4093	2.1542	1.0847	2.1599	3.4029	5.2438	6.0817	4.2965	2.4849		2.4913	4.3120	7.0783	6.0813	6.0813
H12	3.3950	3.8773	3.3923	2.1577	1.0857	2.1404	4.4810	5.7377	4.9611	4.2955	2.4913		2.4884	6.4912	6.0027	6.0027
H13	2.1420	3.3954	3.8672	3.4124	2.1640	1.0846	2.5255	3.9390	4.2954	4.9530	4.3120	2.4884		4.4168	4.4349	4.4349
H14	3.2516	3.8653	5.2559	6.0021	5.6156	4.3514	2.0102	1.0911	3.5782	5.9272	7.0783	6.4912	4.4168		1.7871	1.7871
H15	2.6952	2.7764	4.1091	5.0642	5.0096	4.0017	2.0865	1.0980	2.2841	4.6211	6.0813	6.0027	4.4349	1.7871		1.7889
H16	2.6952	2.7764	4.1091	5.0642	5.0096	4.0017	2.0865	1.0980	2.2841	4.6211	6.0813	6.0027	4.4349	1.7871	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.372	C1	C2	H9	120.908
C1	C6	C5	119.911	C1	C6	H13	118.470
C1	O7	C8	116.990	C2	C1	C6	119.977
C2	C1	O7	124.268	C2	C3	C4	120.967
C2	C3	H10	118.944	C3	C2	H9	119.720
C3	C4	C5	119.176	C3	C4	H11	120.430
C4	C3	H10	120.088	C4	C5	C6	120.597
C4	C5	H12	120.104	C5	C4	H11	120.393
C5	C6	H13	121.619	C6	C1	O7	115.755
C6	C5	H12	119.299	O7	C8	H14	105.812
O7	C8	H15	111.489	O7	C8	H16	111.489
H14	C8	H15	109.443	H14	C8	H16	109.443
H15	C8	H16	109.095

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)