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	hartrees
Energy at 0K	-346.182902
Energy at 298.15K	-346.191994
HF Energy	-344.702808
Nuclear repulsion energy	348.039411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3104	2.48
2	A'	3255	3090	9.52
3	A'	3244	3080	9.67
4	A'	3224	3061	6.58
5	A'	3212	3049	1.40
6	A'	3199	3037	17.14
7	A'	3068	2913	42.54
8	A'	1669	1584	71.31
9	A'	1647	1563	14.73
10	A'	1545	1467	43.48
11	A'	1540	1462	77.28
12	A'	1501	1425	7.86
13	A'	1491	1415	9.63
14	A'	1476	1402	7.12
15	A'	1346	1278	0.41
16	A'	1311	1244	222.58
17	A'	1221	1160	6.11
18	A'	1210	1149	10.90
19	A'	1194	1133	2.29
20	A'	1114	1058	13.37
21	A'	1099	1043	38.99
22	A'	1054	1001	1.69
23	A'	1023	972	0.95
24	A'	807	766	15.59
25	A'	621	589	0.40
26	A'	560	531	5.17
27	A'	450	427	0.77
28	A'	269	255	2.31
29	A"	3133	2975	29.73
30	A"	1527	1450	7.58
31	A"	1198	1138	1.20
32	A"	985	935	0.02
33	A"	976	927	0.02
34	A"	917	871	6.65
35	A"	848	806	0.08
36	A"	786	746	60.63
37	A"	713	677	22.25
38	A"	530	503	8.69
39	A"	429	408	0.01
40	A"	297	282	0.22
41	A"	221	210	0.34
42	A"	98	93	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.540	0.000
C2	0.910	-0.509	0.000
C3	0.444	-1.819	0.000
C4	-0.913	-2.090	0.000
C5	-1.817	-1.031	0.000
C6	-1.367	0.275	0.000
O7	0.355	1.845	0.000
C8	1.736	2.106	0.000
H9	1.968	-0.322	0.000
H10	1.156	-2.627	0.000
H11	-1.266	-3.106	0.000
H12	-2.876	-1.226	0.000
H13	-2.051	1.106	0.000
H14	1.840	3.183	0.000
H15	2.221	1.700	0.886
H16	2.221	1.700	-0.886

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3885	2.4012	2.7843	2.4028	1.3928	1.3518	2.3380	2.1483	3.3721	3.8598	3.3754	2.1272	3.2200	2.6578	2.6578
C2	1.3885		1.3911	2.4132	2.7766	2.4078	2.4181	2.7425	1.0746	2.1328	3.3881	3.8534	3.3719	3.8071	2.7174	2.7174
C3	2.4012	1.3911		1.3838	2.3944	2.7684	3.6654	4.1331	2.1369	1.0771	2.1397	3.3728	3.8443	5.1936	4.0413	4.0413
C4	2.7843	2.4132	1.3838		1.3918	2.4075	4.1339	4.9627	3.3805	2.1383	1.0755	2.1448	3.3918	5.9484	4.9975	4.9975
C5	2.4028	2.7766	2.3944	1.3918		1.3813	3.6042	4.7405	3.8511	3.3747	2.1464	1.0768	2.1497	5.5800	4.9554	4.9554
C6	1.3928	2.4078	2.7684	2.4075	1.3813		2.3303	3.6037	3.3878	3.8455	3.3819	2.1280	1.0761	4.3295	3.9615	3.9615
O7	1.3518	2.4181	3.6654	4.1339	3.6042	2.3303		1.4061	2.7011	4.5433	5.2092	4.4574	2.5164	1.9992	2.0712	2.0712
C8	2.3380	2.7425	4.1331	4.9627	4.7405	3.6037	1.4061		2.4390	4.7689	6.0150	5.6902	3.9169	1.0817	1.0888	1.0888
H9	2.1483	1.0746	2.1369	3.3805	3.8511	3.3878	2.7011	2.4390		2.4442	4.2673	4.9279	4.2645	3.5070	2.2220	2.2220
H10	3.3721	2.1328	1.0771	2.1383	3.3747	3.8455	4.5433	4.7689	2.4442		2.4693	4.2693	4.9213	5.8503	4.5437	4.5437
H11	3.8598	3.3881	2.1397	1.0755	2.1464	3.3819	5.2092	6.0150	4.2673	2.4693		2.4755	4.2839	7.0141	6.0037	6.0037
H12	3.3754	3.8534	3.3728	2.1448	1.0768	2.1280	4.4574	5.6902	4.9279	4.2693	2.4755		2.4732	6.4561	5.9440	5.9440
H13	2.1272	3.3719	3.8443	3.3918	2.1497	1.0761	2.5164	3.9169	4.2645	4.9213	4.2839	2.4732		4.4106	4.4032	4.4032
H14	3.2200	3.8071	5.1936	5.9484	5.5800	4.3295	1.9992	1.0817	3.5070	5.8503	7.0141	6.4561	4.4106		1.7690	1.7690
H15	2.6578	2.7174	4.0413	4.9975	4.9554	3.9615	2.0712	1.0888	2.2220	4.5437	6.0037	5.9440	4.4032	1.7690		1.7725
H16	2.6578	2.7174	4.0413	4.9975	4.9554	3.9615	2.0712	1.0888	2.2220	4.5437	6.0037	5.9440	4.4032	1.7690	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.503	C1	C2	H9	120.903
C1	C6	C5	120.023	C1	C6	H13	118.432
C1	O7	C8	115.929	C2	C1	C6	119.922
C2	C1	O7	123.862	C2	C3	C4	120.836
C2	C3	H10	119.013	C3	C2	H9	119.593
C3	C4	C5	119.231	C3	C4	H11	120.412
C4	C3	H10	120.151	C4	C5	C6	120.485
C4	C5	H12	120.104	C5	C4	H11	120.357
C5	C6	H13	121.545	C6	C1	O7	116.216
C6	C5	H12	119.411	O7	C8	H14	106.225
O7	C8	H15	111.606	O7	C8	H16	111.606
H14	C8	H15	109.182	H14	C8	H16	109.182
H15	C8	H16	108.965

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)