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	hartrees
Energy at 0K	-345.738283
Energy at 298.15K	-345.747204
HF Energy	-344.606791
Nuclear repulsion energy	344.179190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3105	4.11
2	A'	3254	3093	9.37
3	A'	3247	3086	13.55
4	A'	3231	3071	8.66
5	A'	3222	3063	1.17
6	A'	3216	3056	20.53
7	A'	3062	2911	48.59
8	A'	1669	1587	66.99
9	A'	1647	1566	15.08
10	A'	1536	1460	83.19
11	A'	1513	1438	39.30
12	A'	1497	1422	12.58
13	A'	1476	1403	9.34
14	A'	1472	1399	9.90
15	A'	1330	1264	0.73
16	A'	1304	1240	229.13
17	A'	1211	1151	3.81
18	A'	1190	1131	9.78
19	A'	1169	1111	1.14
20	A'	1102	1047	18.12
21	A'	1093	1039	36.99
22	A'	1048	996	1.58
23	A'	1008	958	0.67
24	A'	801	761	15.79
25	A'	616	585	0.38
26	A'	556	529	4.62
27	A'	445	423	0.80
28	A'	265	252	2.15
29	A"	3150	2994	38.60
30	A"	1495	1421	5.86
31	A"	1182	1124	1.16
32	A"	951	904	0.00
33	A"	945	898	0.07
34	A"	881	837	4.38
35	A"	831	789	0.08
36	A"	754	716	72.04
37	A"	644	612	4.67
38	A"	510	485	5.74
39	A"	414	394	0.00
40	A"	294	280	0.29
41	A"	216	205	0.32
42	A"	91	87	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.542	0.000
C2	0.938	-0.506	0.000
C3	0.489	-1.840	0.000
C4	-0.880	-2.139	0.000
C5	-1.812	-1.085	0.000
C6	-1.377	0.244	0.000
O7	0.311	1.873	0.000
C8	1.693	2.195	0.000
H9	2.011	-0.307	0.000
H10	1.227	-2.648	0.000
H11	-1.219	-3.178	0.000
H12	-2.885	-1.299	0.000
H13	-2.085	1.077	0.000
H14	1.748	3.291	0.000
H15	2.202	1.805	0.899
H16	2.202	1.805	-0.899

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4071	2.4315	2.8214	2.4356	1.4093	1.3673	2.3663	2.1830	3.4176	3.9147	3.4227	2.1524	3.2577	2.6934	2.6934
C2	1.4071		1.4072	2.4433	2.8107	2.4342	2.4611	2.8050	1.0913	2.1607	3.4338	3.9049	3.4129	3.8829	2.7839	2.7839
C3	2.4315	1.4072		1.4005	2.4213	2.7970	3.7175	4.2109	2.1608	1.0943	2.1692	3.4168	3.8901	5.2833	4.1271	4.1271
C4	2.8214	2.4433	1.4005		1.4069	2.4339	4.1852	5.0400	3.4225	2.1669	1.0933	2.1741	3.4345	6.0322	5.0855	5.0855
C5	2.4356	2.8107	2.4213	1.4069		1.3983	3.6419	4.8008	3.9019	3.4169	2.1755	1.0942	2.1798	5.6415	5.0279	5.0279
C6	1.4093	2.4342	2.7970	2.4339	1.3983		2.3469	3.6381	3.4330	3.8912	3.4256	2.1574	1.0934	4.3650	4.0076	4.0076
O7	1.3673	2.4611	3.7175	4.1852	3.6419	2.3469		1.4187	2.7645	4.6129	5.2782	4.5038	2.5249	2.0182	2.0948	2.0948
C8	2.3663	2.8050	4.2109	5.0400	4.8008	3.6381	1.4187		2.5219	4.8654	6.1115	5.7595	3.9398	1.0974	1.1042	1.1042
H9	2.1830	1.0913	2.1608	3.4225	3.9019	3.4330	2.7645	2.5219		2.4691	4.3217	4.9960	4.3236	3.6075	2.3034	2.3034
H10	3.4176	2.1607	1.0943	2.1669	3.4169	3.8912	4.6129	4.8654	2.4691		2.5020	4.3272	4.9842	5.9618	4.6466	4.6466
H11	3.9147	3.4338	2.1692	1.0933	2.1755	3.4256	5.2782	6.1115	4.3217	2.5020		2.5115	4.3429	7.1170	6.1112	6.1112
H12	3.4227	3.9049	3.4168	2.1741	1.0942	2.1574	4.5038	5.7595	4.9960	4.3272	2.5115		2.5079	6.5220	6.0274	6.0274
H13	2.1524	3.4129	3.8901	3.4345	2.1798	1.0934	2.5249	3.9398	4.3236	4.9842	4.3429	2.5079		4.4259	4.4404	4.4404
H14	3.2577	3.8829	5.2833	6.0322	5.6415	4.3650	2.0182	1.0974	3.6075	5.9618	7.1170	6.5220	4.4259		1.7951	1.7951
H15	2.6934	2.7839	4.1271	5.0855	5.0279	4.0076	2.0948	1.1042	2.3034	4.6466	6.1112	6.0274	4.4404	1.7951		1.7980
H16	2.6934	2.7839	4.1271	5.0855	5.0279	4.0076	2.0948	1.1042	2.3034	4.6466	6.1112	6.0274	4.4404	1.7951	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.532	C1	C2	H9	121.282
C1	C6	C5	120.336	C1	C6	H13	118.095
C1	O7	C8	116.270	C2	C1	C6	119.608
C2	C1	O7	125.007	C2	C3	C4	120.962
C2	C3	H10	118.954	C3	C2	H9	119.186
C3	C4	C5	119.192	C3	C4	H11	120.381
C4	C3	H10	120.085	C4	C5	C6	120.371
C4	C5	H12	120.231	C5	C4	H11	120.428
C5	C6	H13	121.569	C6	C1	O7	115.386
C6	C5	H12	119.398	O7	C8	H14	105.955
O7	C8	H15	111.656	O7	C8	H16	111.656
H14	C8	H15	109.244	H14	C8	H16	109.244
H15	C8	H16	109.007

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/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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Number	Element	Mulliken
1	C	0.219
2	C	-0.109
3	C	-0.007
4	C	-0.047
5	C	-0.004
6	C	-0.034
7	O	-0.459
8	C	0.150
9	H	0.032
10	H	0.032
11	H	0.026
12	H	0.033
13	H	0.036
14	H	0.059
15	H	0.037
16	H	0.037

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)