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	hartrees
Energy at 0K	-346.384158
Energy at 298.15K	-346.393046
HF Energy	-346.030341
Nuclear repulsion energy	345.412910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3088	7.63
2	A'	3243	3078	10.24
3	A'	3235	3071	25.51
4	A'	3219	3055	14.29
5	A'	3211	3048	1.66
6	A'	3196	3034	25.32
7	A'	3060	2905	47.47
8	A'	1676	1591	66.24
9	A'	1656	1572	18.21
10	A'	1563	1483	23.25
11	A'	1554	1475	80.94
12	A'	1516	1439	15.20
13	A'	1510	1433	8.86
14	A'	1395	1325	20.24
15	A'	1364	1294	8.16
16	A'	1306	1240	222.71
17	A'	1229	1167	7.49
18	A'	1219	1157	10.87
19	A'	1200	1139	2.50
20	A'	1121	1064	8.51
21	A'	1089	1034	49.01
22	A'	1057	1004	2.53
23	A'	1019	967	0.70
24	A'	806	765	14.50
25	A'	631	599	0.36
26	A'	563	534	5.82
27	A'	449	426	0.84
28	A'	263	250	2.52
29	A"	3126	2968	42.78
30	A"	1542	1464	5.13
31	A"	1197	1136	0.81
32	A"	949	901	0.00
33	A"	937	890	0.10
34	A"	873	829	5.25
35	A"	825	784	0.05
36	A"	755	717	75.35
37	A"	666	632	1.66
38	A"	515	489	4.44
39	A"	420	399	0.01
40	A"	284	269	0.52
41	A"	215	204	0.44
42	A"	91	86	4.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.534	0.000
C2	0.929	-0.514	0.000
C3	0.473	-1.838	0.000
C4	-0.890	-2.127	0.000
C5	-1.812	-1.071	0.000
C6	-1.376	0.249	0.000
O7	0.331	1.855	0.000
C8	1.704	2.195	0.000
H9	1.994	-0.317	0.000
H10	1.201	-2.645	0.000
H11	-1.234	-3.156	0.000
H12	-2.878	-1.280	0.000
H13	-2.075	1.078	0.000
H14	1.744	3.285	0.000
H15	2.217	1.817	0.892
H16	2.217	1.817	-0.892

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3997	2.4186	2.8056	2.4204	1.4048	1.3625	2.3800	2.1679	3.3975	3.8907	3.4015	2.1452	3.2574	2.7127	2.7127
C2	1.3997		1.4009	2.4310	2.7966	2.4270	2.4432	2.8180	1.0838	2.1481	3.4147	3.8827	3.3993	3.8850	2.8088	2.8088
C3	2.4186	1.4009		1.3928	2.4099	2.7877	3.6963	4.2175	2.1521	1.0863	2.1564	3.3967	3.8725	5.2785	4.1475	4.1475
C4	2.8056	2.4310	1.3928		1.4017	2.4248	4.1653	5.0410	3.4055	2.1537	1.0851	2.1609	3.4173	6.0187	5.0996	5.0996
C5	2.4204	2.7966	2.4099	1.4017		1.3901	3.6273	4.7990	3.8803	3.3987	2.1633	1.0861	2.1654	5.6231	5.0370	5.0370
C6	1.4048	2.4270	2.7877	2.4248	1.3901		2.3440	3.6431	3.4169	3.8740	3.4076	2.1431	1.0850	4.3531	4.0203	4.0203
O7	1.3625	2.4432	3.6963	4.1653	3.6273	2.3440		1.4140	2.7354	4.5831	5.2502	4.4862	2.5284	2.0099	2.0866	2.0866
C8	2.3800	2.8180	4.2175	5.0410	4.7990	3.6431	1.4140		2.5288	4.8662	6.1050	5.7504	3.9403	1.0900	1.0968	1.0968
H9	2.1679	1.0838	2.1521	3.4055	3.8803	3.4169	2.7354	2.5288		2.4597	4.2997	4.9665	4.3016	3.6099	2.3234	2.3234
H10	3.3975	2.1481	1.0863	2.1537	3.3987	3.8740	4.5831	4.8662	2.4597		2.4882	4.3008	4.9587	5.9542	4.6623	4.6623
H11	3.8907	3.4147	2.1564	1.0851	2.1633	3.4076	5.2502	6.1050	4.2997	2.4882		2.4943	4.3169	7.0961	6.1189	6.1189
H12	3.4015	3.8827	3.3967	2.1609	1.0861	2.1431	4.4862	5.7504	4.9665	4.3008	2.4943		2.4909	6.4959	6.0286	6.0286
H13	2.1452	3.3993	3.8725	3.4173	2.1654	1.0850	2.5284	3.9403	4.3016	4.9587	4.3169	2.4909		4.4106	4.4455	4.4455
H14	3.2574	3.8850	5.2785	6.0187	5.6231	4.3531	2.0099	1.0900	3.6099	5.9542	7.0961	6.4959	4.4106		1.7815	1.7815
H15	2.7127	2.8088	4.1475	5.0996	5.0370	4.0203	2.0866	1.0968	2.3234	4.6623	6.1189	6.0286	4.4455	1.7815		1.7847
H16	2.7127	2.8088	4.1475	5.0996	5.0370	4.0203	2.0866	1.0968	2.3234	4.6623	6.1189	6.0286	4.4455	1.7815	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.446	C1	C2	H9	121.072
C1	C6	C5	120.000	C1	C6	H13	118.426
C1	O7	C8	117.990	C2	C1	C6	119.854
C2	C1	O7	124.373	C2	C3	C4	120.957
C2	C3	H10	118.923	C3	C2	H9	119.482
C3	C4	C5	119.166	C3	C4	H11	120.470
C4	C3	H10	120.120	C4	C5	C6	120.577
C4	C5	H12	120.060	C5	C4	H11	120.364
C5	C6	H13	121.574	C6	C1	O7	115.773
C6	C5	H12	119.363	O7	C8	H14	106.046
O7	C8	H15	111.794	O7	C8	H16	111.794
H14	C8	H15	109.109	H14	C8	H16	109.109
H15	C8	H16	108.901

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B2PLYP/6-31G*

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	0.397
2	C	-0.232
3	C	-0.159
4	C	-0.170
5	C	-0.157
6	C	-0.203
7	O	-0.575
8	C	-0.205
9	H	0.163
10	H	0.160
11	H	0.156
12	H	0.161
13	H	0.171
14	H	0.179
15	H	0.157
16	H	0.157

	x	y	z
x	12.661	1.419	0.000
y	1.419	13.944	0.000
z	0.000	0.000	4.837

<r²>	274.250
(<r²>)^1/2	16.560

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)