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	hartrees
Energy at 0K	-345.858003
Energy at 298.15K
HF Energy	-344.690581
Nuclear repulsion energy	346.258289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3091	3.93
2	A'	3247	3078	10.01
3	A'	3240	3071	12.51
4	A'	3225	3057	8.90
5	A'	3217	3050	1.20
6	A'	3209	3042	20.41
7	A'	3062	2902	45.47
8	A'	1656	1570	61.72
9	A'	1637	1551	18.13
10	A'	1545	1465	4.54
11	A'	1536	1456	99.22
12	A'	1508	1429	26.80
13	A'	1492	1415	0.19
14	A'	1444	1368	12.05
15	A'	1349	1279	0.76
16	A'	1295	1228	230.79
17	A'	1231	1166	11.47
18	A'	1208	1145	13.33
19	A'	1189	1127	2.10
20	A'	1112	1054	12.40
21	A'	1087	1030	41.02
22	A'	1048	994	2.63
23	A'	1004	952	0.55
24	A'	799	757	16.12
25	A'	623	590	0.41
26	A'	562	532	5.13
27	A'	450	426	0.89
28	A'	268	254	2.51
29	A"	3140	2977	34.29
30	A"	1508	1430	6.56
31	A"	1192	1130	1.18
32	A"	764	724	1.72
33	A"	706	669	0.85
34	A"	671	636	51.69
35	A"	611	579	51.94
36	A"	595	564	3.52
37	A"	338	321	0.11
38	A"	236	223	0.00
39	A"	61	57	4.66
40	A"	75i	71i	0.00
41	A"	300i	284i	0.00
42	A"	1776i	1683i	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.538	0.000
C2	0.922	-0.511	0.000
C3	0.460	-1.831	0.000
C4	-0.901	-2.111	0.000
C5	-1.816	-1.053	0.000
C6	-1.373	0.261	0.000
O7	0.340	1.854	0.000
C8	1.720	2.152	0.000
H9	1.986	-0.319	0.000
H10	1.182	-2.639	0.000
H11	-1.249	-3.136	0.000
H12	-2.880	-1.256	0.000
H13	-2.067	1.092	0.000
H14	1.793	3.236	0.000
H15	2.218	1.758	0.891
H16	2.218	1.758	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3962	2.4127	2.7975	2.4142	1.4003	1.3596	2.3589	2.1634	3.3895	3.8800	3.3931	2.1397	3.2396	2.6836	2.6836
C2	1.3962		1.3979	2.4248	2.7904	2.4206	2.4357	2.7800	1.0817	2.1437	3.4059	3.8741	3.3912	3.8469	2.7609	2.7609
C3	2.4127	1.3979		1.3895	2.4049	2.7810	3.6868	4.1770	2.1475	1.0838	2.1506	3.3894	3.8637	5.2388	4.0940	4.0940
C4	2.7975	2.4248	1.3895		1.3982	2.4182	4.1545	5.0039	3.3974	2.1489	1.0825	2.1561	3.4086	5.9869	5.0484	5.0484
C5	2.4142	2.7904	2.4049	1.3982		1.3871	3.6195	4.7725	3.8720	3.3913	2.1578	1.0836	2.1603	5.6055	4.9967	4.9967
C6	1.4003	2.4206	2.7810	2.4182	1.3871		2.3391	3.6252	3.4087	3.8648	3.3988	2.1387	1.0829	4.3443	3.9908	3.9908
O7	1.3596	2.4357	3.6868	4.1545	3.6195	2.3391		1.4122	2.7269	4.5714	5.2367	4.4769	2.5243	2.0053	2.0809	2.0809
C8	2.3589	2.7800	4.1770	5.0039	4.7725	3.6252	1.4122		2.4856	4.8207	6.0642	5.7252	3.9324	1.0865	1.0940	1.0940
H9	2.1634	1.0817	2.1475	3.3974	3.8720	3.4087	2.7269	2.4856		2.4546	4.2892	4.9556	4.2917	3.5607	2.2725	2.2725
H10	3.3895	2.1437	1.0838	2.1489	3.3913	3.8648	4.5714	4.8207	2.4546		2.4816	4.2913	4.9474	5.9063	4.6042	4.6042
H11	3.8800	3.4059	2.1506	1.0825	2.1578	3.3988	5.2367	6.0642	4.2892	2.4816		2.4885	4.3062	7.0605	6.0631	6.0631
H12	3.3931	3.8741	3.3894	2.1561	1.0836	2.1387	4.4769	5.7252	4.9556	4.2913	2.4885		2.4852	6.4821	5.9890	5.9890
H13	2.1397	3.3912	3.8637	3.4086	2.1603	1.0829	2.5243	3.9324	4.2917	4.9474	4.3062	2.4852		4.4152	4.4265	4.4265
H14	3.2396	3.8469	5.2388	5.9869	5.6055	4.3443	2.0053	1.0865	3.5607	5.9063	7.0605	6.4821	4.4152		1.7772	1.7772
H15	2.6836	2.7609	4.0940	5.0484	4.9967	3.9908	2.0809	1.0940	2.2725	4.6042	6.0631	5.9890	4.4265	1.7772		1.7824
H16	2.6836	2.7609	4.0940	5.0484	4.9967	3.9908	2.0809	1.0940	2.2725	4.6042	6.0631	5.9890	4.4265	1.7772	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.424	C1	C2	H9	121.113
C1	C6	C5	120.025	C1	C6	H13	118.456
C1	O7	C8	116.638	C2	C1	C6	119.905
C2	C1	O7	124.218	C2	C3	C4	120.903
C2	C3	H10	118.955	C3	C2	H9	119.463
C3	C4	C5	119.239	C3	C4	H11	120.409
C4	C3	H10	120.142	C4	C5	C6	120.505
C4	C5	H12	120.093	C5	C4	H11	120.353
C5	C6	H13	121.519	C6	C1	O7	115.877
C6	C5	H12	119.402	O7	C8	H14	106.009
O7	C8	H15	111.633	O7	C8	H16	111.633
H14	C8	H15	109.186	H14	C8	H16	109.186
H15	C8	H16	109.109

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)