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	hartrees
Energy at 0K	-58.600106
Energy at 298.15K	-58.609424
Nuclear repulsion energy	177.748960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3090	3.66
2	A'	3423	3085	44.15
3	A'	3408	3072	55.74
4	A'	3385	3051	21.70
5	A'	3368	3036	2.62
6	A'	3366	3034	61.85
7	A'	3217	2900	71.99
8	A'	1796	1619	80.28
9	A'	1777	1602	23.25
10	A'	1655	1491	70.27
11	A'	1643	1481	51.16
12	A'	1609	1451	16.23
13	A'	1603	1445	5.01
14	A'	1473	1328	1.82
15	A'	1405	1267	116.76
16	A'	1363	1229	149.49
17	A'	1300	1172	12.53
18	A'	1296	1168	6.42
19	A'	1269	1144	3.82
20	A'	1184	1067	10.55
21	A'	1138	1026	62.36
22	A'	1111	1001	7.06
23	A'	1074	968	2.66
24	A'	831	749	18.12
25	A'	669	603	0.52
26	A'	585	527	8.73
27	A'	460	415	0.93
28	A'	254	229	5.09
29	A"	3302	2976	86.70
30	A"	1642	1480	9.34
31	A"	1265	1140	2.20
32	A"	1147	1034	0.74
33	A"	1133	1021	0.00
34	A"	1049	945	12.53
35	A"	975	879	0.02
36	A"	879	793	144.70
37	A"	771	695	15.75
38	A"	568	512	6.99
39	A"	463	417	0.00
40	A"	288	260	2.15
41	A"	223	201	0.39
42	A"	80	72	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.519	0.000
C2	0.938	-0.532	0.000
C3	0.475	-1.868	0.000
C4	-0.900	-2.155	0.000
C5	-1.828	-1.088	0.000
C6	-1.385	0.243	0.000
O7	0.342	1.862	0.000
C8	1.719	2.270	0.000
H9	1.995	-0.338	0.000
H10	1.194	-2.671	0.000
H11	-1.244	-3.175	0.000
H12	-2.886	-1.294	0.000
H13	-2.075	1.068	0.000
H14	1.701	3.352	0.000
H15	2.232	1.912	0.891
H16	2.232	1.912	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4083	2.4334	2.8206	2.4335	1.4118	1.3861	2.4542	2.1712	3.4056	3.8973	3.4078	2.1461	3.3048	2.7778	2.7778
C2	1.4083		1.4138	2.4516	2.8213	2.4487	2.4670	2.9093	1.0748	2.1542	3.4270	3.8988	3.4111	3.9583	2.9053	2.9053
C3	2.4334	1.4138		1.4047	2.4321	2.8139	3.7323	4.3212	2.1564	1.0776	2.1594	3.4097	3.8888	5.3620	4.2622	4.2622
C4	2.8206	2.4516	1.4047		1.4144	2.4467	4.2041	5.1419	3.4177	2.1565	1.0766	2.1644	3.4302	6.0900	5.2094	5.2094
C5	2.4335	2.8213	2.4321	1.4144		1.4030	3.6617	4.8844	3.8960	3.4118	2.1676	1.0775	2.1697	5.6714	5.1258	5.1258
C6	1.4118	2.4487	2.8139	2.4467	1.4030		2.3664	3.7068	3.4295	3.8915	3.4213	2.1487	1.0751	4.3801	4.0813	4.0813
O7	1.3861	2.4670	3.7323	4.2041	3.6617	2.3664		1.4363	2.7519	4.6122	5.2805	4.5140	2.5434	2.0170	2.0902	2.0902
C8	2.4542	2.9093	4.3212	5.1419	4.8844	3.7068	1.4363		2.6231	4.9692	6.1991	5.8230	3.9793	1.0817	1.0890	1.0890
H9	2.1712	1.0748	2.1564	3.4177	3.8960	3.4295	2.7519	2.6231		2.4666	4.3055	4.9735	4.3057	3.7017	2.4314	2.4314
H10	3.4056	2.1542	1.0776	2.1565	3.4118	3.8915	4.6122	4.9692	2.4666		2.4892	4.3058	4.9662	6.0442	4.7825	4.7825
H11	3.8973	3.4270	2.1594	1.0766	2.1676	3.4213	5.2805	6.1991	4.3055	2.4892		2.4968	4.3236	7.1605	6.2248	6.2248
H12	3.4078	3.8988	3.4097	2.1644	1.0775	2.1487	4.5140	5.8230	4.9735	4.3058	2.4968		2.4975	6.5287	6.1042	6.1042
H13	2.1461	3.4111	3.8888	3.4302	2.1697	1.0751	2.5434	3.9793	4.3057	4.9662	4.3236	2.4975		4.4127	4.4779	4.4779
H14	3.3048	3.9583	5.3620	6.0900	5.6714	4.3801	2.0170	1.0817	3.7017	6.0442	7.1605	6.5287	4.4127		1.7748	1.7748
H15	2.7778	2.9053	4.2622	5.2094	5.1258	4.0813	2.0902	1.0890	2.4314	4.7825	6.2248	6.1042	4.4779	1.7748		1.7820
H16	2.7778	2.9053	4.2622	5.2094	5.1258	4.0813	2.0902	1.0890	2.4314	4.7825	6.2248	6.1042	4.4779	1.7748	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.147	C1	C2	H9	121.357
C1	C6	C5	119.659	C1	C6	H13	118.679
C1	O7	C8	120.801	C2	C1	C6	120.520
C2	C1	O7	123.971	C2	C3	C4	120.875
C2	C3	H10	119.072	C3	C2	H9	119.496
C3	C4	C5	119.245	C3	C4	H11	120.401
C4	C3	H10	120.053	C4	C5	C6	120.555
C4	C5	H12	119.975	C5	C4	H11	120.354
C5	C6	H13	121.661	C6	C1	O7	115.509
C6	C5	H12	119.470	O7	C8	H14	105.590
O7	C8	H15	110.982	O7	C8	H16	110.982
H14	C8	H15	109.696	H14	C8	H16	109.696
H15	C8	H16	109.810

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/CEP-31G

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	-0.190
2	C	-0.163
3	C	-0.225
4	C	-0.239
5	C	-0.279
6	C	-0.161
7	O	-0.298
8	C	-0.197
9	H	0.265
10	H	0.244
11	H	0.252
12	H	0.246
13	H	0.283
14	H	0.189
15	H	0.137
16	H	0.137

	x	y	z	Total
	1.720	-0.458	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	12.161	1.131	0.000
y	1.131	13.146	0.000
z	0.000	0.000	5.340

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)