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	hartrees
Energy at 0K	-58.618230
Energy at 298.15K	-58.627594
Nuclear repulsion energy	178.399424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3082	0.59
2	A'	3373	3078	29.19
3	A'	3359	3065	44.90
4	A'	3339	3047	19.92
5	A'	3327	3036	0.69
6	A'	3309	3020	42.18
7	A'	3154	2878	58.29
8	A'	1774	1619	85.67
9	A'	1756	1602	22.99
10	A'	1646	1502	23.09
11	A'	1640	1497	94.33
12	A'	1601	1461	16.14
13	A'	1593	1453	3.49
14	A'	1468	1340	1.28
15	A'	1387	1266	198.86
16	A'	1339	1222	67.81
17	A'	1293	1180	7.43
18	A'	1292	1179	12.89
19	A'	1252	1142	5.31
20	A'	1174	1072	12.00
21	A'	1133	1034	62.60
22	A'	1109	1012	1.40
23	A'	1069	976	4.95
24	A'	832	759	17.00
25	A'	677	617	0.53
26	A'	588	536	9.00
27	A'	463	422	0.83
28	A'	254	232	4.61
29	A"	3241	2958	62.51
30	A"	1637	1493	8.56
31	A"	1262	1152	2.48
32	A"	1127	1028	0.63
33	A"	1115	1018	0.00
34	A"	1027	937	14.45
35	A"	953	870	0.10
36	A"	861	786	124.64
37	A"	766	699	19.56
38	A"	566	516	7.66
39	A"	467	426	0.00
40	A"	287	262	1.96
41	A"	221	201	0.17
42	A"	79	72	9.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.513	0.000
C2	0.928	-0.534	0.000
C3	0.467	-1.862	0.000
C4	-0.901	-2.144	0.000
C5	-1.822	-1.081	0.000
C6	-1.377	0.241	0.000
O7	0.344	1.856	0.000
C8	1.721	2.264	0.000
H9	1.984	-0.342	0.000
H10	1.182	-2.664	0.000
H11	-1.246	-3.161	0.000
H12	-2.877	-1.284	0.000
H13	-2.063	1.066	0.000
H14	1.703	3.343	0.000
H15	2.234	1.908	0.889
H16	2.234	1.908	-0.889

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3990	2.4197	2.8048	2.4200	1.4035	1.3868	2.4550	2.1598	3.3895	3.8790	3.3920	2.1357	3.3031	2.7799	2.7799
C2	1.3990		1.4057	2.4366	2.8037	2.4321	2.4604	2.9077	1.0725	2.1452	3.4101	3.8787	3.3921	3.9534	2.9081	2.9081
C3	2.4197	1.4057		1.3962	2.4176	2.7963	3.7197	4.3118	2.1472	1.0752	2.1498	3.3932	3.8689	5.3493	4.2571	4.2571
C4	2.8048	2.4366	1.3962		1.4062	2.4316	4.1889	5.1281	3.4008	2.1470	1.0742	2.1552	3.4134	6.0730	5.1992	5.1992
C5	2.4200	2.8037	2.4176	1.4062		1.3944	3.6488	4.8715	3.8761	3.3954	2.1580	1.0750	2.1602	5.6560	5.1156	5.1156
C6	1.4035	2.4321	2.7963	2.4316	1.3944		2.3601	3.6995	3.4107	3.8714	3.4041	2.1391	1.0728	4.3713	4.0753	4.0753
O7	1.3868	2.4604	3.7197	4.1889	3.6488	2.3601		1.4357	2.7421	4.5972	5.2628	4.4984	2.5332	2.0144	2.0893	2.0893
C8	2.4550	2.9077	4.3118	5.1281	4.8715	3.6995	1.4357		2.6190	4.9572	6.1828	5.8073	3.9685	1.0792	1.0864	1.0864
H9	2.1598	1.0725	2.1472	3.4008	3.8761	3.4107	2.7421	2.6190		2.4565	4.2869	4.9511	4.2843	3.6954	2.4318	2.4318
H10	3.3895	2.1452	1.0752	2.1470	3.3954	3.8714	4.5972	4.9572	2.4565		2.4788	4.2875	4.9439	6.0294	4.7748	4.7748
H11	3.8790	3.4101	2.1498	1.0742	2.1580	3.4041	5.2628	6.1828	4.2869	2.4788		2.4863	4.3048	7.1411	6.2123	6.2123
H12	3.3920	3.8787	3.3932	2.1552	1.0750	2.1391	4.4984	5.8073	4.9511	4.2875	2.4863		2.4869	6.5104	6.0911	6.0911
H13	2.1357	3.3921	3.8689	3.4134	2.1602	1.0728	2.5332	3.9685	4.2843	4.9439	4.3048	2.4869		4.4007	4.4679	4.4679
H14	3.3031	3.9534	5.3493	6.0730	5.6560	4.3713	2.0144	1.0792	3.6954	6.0294	7.1411	6.5104	4.4007		1.7695	1.7695
H15	2.7799	2.9081	4.2571	5.1992	5.1156	4.0753	2.0893	1.0864	2.4318	4.7748	6.2123	6.0911	4.4679	1.7695		1.7773
H16	2.7799	2.9081	4.2571	5.1992	5.1156	4.0753	2.0893	1.0864	2.4318	4.7748	6.2123	6.0911	4.4679	1.7695	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.246	C1	C2	H9	121.261
C1	C6	C5	119.752	C1	C6	H13	118.575
C1	O7	C8	120.862	C2	C1	C6	120.412
C2	C1	O7	124.062	C2	C3	C4	120.832
C2	C3	H10	119.094	C3	C2	H9	119.492
C3	C4	C5	119.245	C3	C4	H11	120.414
C4	C3	H10	120.074	C4	C5	C6	120.513
C4	C5	H12	120.003	C5	C4	H11	120.341
C5	C6	H13	121.672	C6	C1	O7	115.526
C6	C5	H12	119.485	O7	C8	H14	105.570
O7	C8	H15	111.114	O7	C8	H16	111.114
H14	C8	H15	109.590	H14	C8	H16	109.590
H15	C8	H16	109.773

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/CEP-121G

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	0.225
2	C	-0.281
3	C	-0.105
4	C	-0.237
5	C	-0.100
6	C	-0.291
7	O	-0.368
8	C	-0.246
9	H	0.202
10	H	0.173
11	H	0.177
12	H	0.175
13	H	0.198
14	H	0.174
15	H	0.152
16	H	0.152

	x	y	z	Total
	1.659	-0.412	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	12.661	1.124	0.000
y	1.124	13.647	0.000
z	0.000	0.000	6.095

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)