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	hartrees
Energy at 0K	-58.740615
Energy at 298.15K	-58.749944
Nuclear repulsion energy	178.992854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3069	16.25
2	A'	3405	3058	25.24
3	A'	3394	3048	46.06
4	A'	3372	3028	20.91
5	A'	3357	3015	1.33
6	A'	3338	2998	66.18
7	A'	3219	2891	71.24
8	A'	1804	1620	102.60
9	A'	1784	1602	26.11
10	A'	1656	1487	99.05
11	A'	1638	1471	17.10
12	A'	1613	1448	53.84
13	A'	1599	1436	1.87
14	A'	1447	1299	7.87
15	A'	1418	1274	279.77
16	A'	1346	1208	55.91
17	A'	1309	1176	9.05
18	A'	1275	1145	10.90
19	A'	1220	1096	3.27
20	A'	1180	1059	55.32
21	A'	1173	1053	18.84
22	A'	1114	1000	4.26
23	A'	1059	951	0.30
24	A'	844	758	19.02
25	A'	650	584	0.60
26	A'	588	528	5.72
27	A'	468	420	1.02
28	A'	274	246	3.20
29	A"	3288	2953	76.92
30	A"	1635	1468	4.46
31	A"	1284	1153	2.91
32	A"	1111	998	0.42
33	A"	1103	990	0.00
34	A"	1012	908	11.50
35	A"	946	850	0.03
36	A"	858	771	122.86
37	A"	751	674	10.74
38	A"	564	507	8.41
39	A"	451	405	0.00
40	A"	310	278	0.60
41	A"	234	210	0.29
42	A"	86	77	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.536	0.000
C2	0.947	-0.504	0.000
C3	0.502	-1.843	0.000
C4	-0.863	-2.153	0.000
C5	-1.802	-1.100	0.000
C6	-1.380	0.233	0.000
O7	0.309	1.858	0.000
C8	1.663	2.240	0.000
H9	2.005	-0.301	0.000
H10	1.236	-2.636	0.000
H11	-1.192	-3.182	0.000
H12	-2.860	-1.320	0.000
H13	-2.090	1.046	0.000
H14	1.672	3.325	0.000
H15	2.178	1.876	0.891
H16	2.178	1.876	-0.891

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4065	2.4311	2.8246	2.4341	1.4132	1.3575	2.3811	2.1727	3.4041	3.9042	3.4097	2.1508	3.2522	2.7083	2.7083
C2	1.4065		1.4111	2.4490	2.8132	2.4411	2.4465	2.8356	1.0770	2.1515	3.4274	3.8938	3.4091	3.8972	2.8238	2.8238
C3	2.4311	1.4111		1.3996	2.4206	2.8017	3.7058	4.2447	2.1530	1.0808	2.1590	3.4024	3.8805	5.2990	4.1755	4.1755
C4	2.8246	2.4490	1.3996		1.4112	2.4416	4.1791	5.0679	3.4139	2.1537	1.0797	2.1642	3.4263	6.0369	5.1265	5.1265
C5	2.4341	2.8132	2.4206	1.4112		1.3981	3.6342	4.8130	3.8899	3.4042	2.1692	1.0807	2.1651	5.6264	5.0494	5.0494
C6	1.4132	2.4411	2.8017	2.4416	1.3981		2.3440	3.6457	3.4270	3.8824	3.4198	2.1451	1.0789	4.3453	4.0197	4.0197
O7	1.3575	2.4465	3.7058	4.1791	3.6342	2.3440		1.4072	2.7458	4.5884	5.2585	4.4881	2.5322	2.0029	2.0710	2.0710
C8	2.3811	2.8356	4.2447	5.0679	4.8130	3.6457	1.4072		2.5641	4.8944	6.1275	5.7563	3.9382	1.0855	1.0915	1.0915
H9	2.1727	1.0770	2.1530	3.4139	3.8899	3.4270	2.7458	2.5641		2.4578	4.3030	4.9706	4.3103	3.6420	2.3591	2.3591
H10	3.4041	2.1515	1.0808	2.1537	3.4042	3.8824	4.5884	4.8944	2.4578		2.4885	4.3024	4.9612	5.9771	4.6946	4.6946
H11	3.9042	3.4274	2.1590	1.0797	2.1692	3.4198	5.2585	6.1275	4.3030	2.4885		2.5000	4.3219	7.1096	6.1429	6.1429
H12	3.4097	3.8938	3.4024	2.1642	1.0807	2.1451	4.4881	5.7563	4.9706	4.3024	2.5000		2.4882	6.4902	6.0330	6.0330
H13	2.1508	3.4091	3.8805	3.4263	2.1651	1.0789	2.5322	3.9382	4.3103	4.9612	4.3219	2.4882		4.3985	4.4383	4.4383
H14	3.2522	3.8972	5.2990	6.0369	5.6264	4.3453	2.0029	1.0855	3.6420	5.9771	7.1096	6.4902	4.3985		1.7749	1.7749
H15	2.7083	2.8238	4.1755	5.1265	5.0494	4.0197	2.0710	1.0915	2.3591	4.6946	6.1429	6.0330	4.4383	1.7749		1.7817
H16	2.7083	2.8238	4.1755	5.1265	5.0494	4.0197	2.0710	1.0915	2.3591	4.6946	6.1429	6.0330	4.4383	1.7749	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.275	C1	C2	H9	121.495
C1	C6	C5	119.956	C1	C6	H13	118.709
C1	O7	C8	118.900	C2	C1	C6	119.934
C2	C1	O7	124.521	C2	C3	C4	121.223
C2	C3	H10	118.805	C3	C2	H9	119.230
C3	C4	C5	118.897	C3	C4	H11	120.560
C4	C3	H10	119.972	C4	C5	C6	120.714
C4	C5	H12	119.986	C5	C4	H11	120.544
C5	C6	H13	121.335	C6	C1	O7	115.544
C6	C5	H12	119.299	O7	C8	H14	106.218
O7	C8	H15	111.335	O7	C8	H16	111.335
H14	C8	H15	109.233	H14	C8	H16	109.233
H15	C8	H16	109.407

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	-0.196
2	C	-0.238
3	C	-0.252
4	C	-0.265
5	C	-0.318
6	C	-0.186
7	O	-0.179
8	C	-0.223
9	H	0.289
10	H	0.268
11	H	0.275
12	H	0.269
13	H	0.298
14	H	0.193
15	H	0.131
16	H	0.131

	x	y	z	Total
	1.431	-0.090	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	12.284	1.093	0.000
y	1.093	13.378	0.000
z	0.000	0.000	5.743

<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)