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	hartrees
Energy at 0K	-346.675388
Energy at 298.15K	-346.684200
HF Energy	-346.675388
Nuclear repulsion energy	345.082362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3109	7.68
2	A'	3146	3097	15.48
3	A'	3138	3090	24.09
4	A'	3121	3074	13.64
5	A'	3114	3067	2.70
6	A'	3082	3035	23.55
7	A'	2950	2905	62.16
8	A'	1603	1579	67.92
9	A'	1586	1562	20.86
10	A'	1495	1472	71.51
11	A'	1476	1453	28.87
12	A'	1456	1433	3.77
13	A'	1442	1420	9.00
14	A'	1347	1326	14.97
15	A'	1315	1295	2.17
16	A'	1240	1221	221.75
17	A'	1179	1161	12.87
18	A'	1171	1153	19.89
19	A'	1156	1139	3.43
20	A'	1082	1066	8.62
21	A'	1037	1021	51.89
22	A'	1019	1004	13.03
23	A'	994	979	2.06
24	A'	782	770	13.93
25	A'	617	608	0.44
26	A'	550	541	6.52
27	A'	440	433	0.90
28	A'	255	251	2.20
29	A"	3008	2962	41.92
30	A"	1464	1441	6.93
31	A"	1144	1127	0.77
32	A"	963	948	0.12
33	A"	945	930	0.05
34	A"	869	856	5.50
35	A"	803	791	0.24
36	A"	745	733	54.14
37	A"	684	673	26.48
38	A"	503	495	10.32
39	A"	413	406	0.00
40	A"	269	265	0.30
41	A"	203	200	0.14
42	A"	92	91	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	0.925	-0.520	0.000
C3	0.464	-1.841	0.000
C4	-0.899	-2.124	0.000
C5	-1.815	-1.067	0.000
C6	-1.375	0.251	0.000
O7	0.336	1.859	0.000
C8	1.721	2.195	0.000
H9	1.991	-0.328	0.000
H10	1.188	-2.651	0.000
H11	-1.246	-3.152	0.000
H12	-2.882	-1.271	0.000
H13	-2.075	1.080	0.000
H14	1.762	3.285	0.000
H15	2.225	1.809	0.896
H16	2.225	1.809	-0.896

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4001	2.4168	2.8031	2.4182	1.4029	1.3695	2.3936	2.1681	3.3965	3.8884	3.3992	2.1467	3.2695	2.7178	2.7178
C2	1.4001		1.3984	2.4283	2.7937	2.4254	2.4509	2.8294	1.0832	2.1467	3.4117	3.8800	3.4002	3.8964	2.8140	2.8140
C3	2.4168	1.3984		1.3922	2.4071	2.7853	3.7017	4.2266	2.1489	1.0864	2.1555	3.3943	3.8705	5.2875	4.1500	4.1500
C4	2.8031	2.4283	1.3922		1.3990	2.4224	4.1697	5.0512	3.4021	2.1525	1.0853	2.1587	3.4134	6.0281	5.1018	5.1018
C5	2.4182	2.7937	2.4071	1.3990		1.3896	3.6312	4.8105	3.8768	3.3954	2.1615	1.0863	2.1627	5.6335	5.0394	5.0394
C6	1.4029	2.4254	2.7853	2.4224	1.3896		2.3474	3.6551	3.4149	3.8718	3.4058	2.1424	1.0853	4.3640	4.0234	4.0234
O7	1.3695	2.4509	3.7017	4.1697	3.6312	2.3474		1.4252	2.7424	4.5894	5.2548	4.4890	2.5336	2.0172	2.0915	2.0915
C8	2.3936	2.8294	4.2266	5.0512	4.8105	3.6551	1.4252		2.5372	4.8747	6.1151	5.7619	3.9563	1.0909	1.0979	1.0979
H9	2.1681	1.0832	2.1489	3.4021	3.8768	3.4149	2.7424	2.5372		2.4574	4.2958	4.9630	4.3029	3.6202	2.3288	2.3288
H10	3.3965	2.1467	1.0864	2.1525	3.3954	3.8718	4.5894	4.8747	2.4574		2.4857	4.2976	4.9569	5.9634	4.6653	4.6653
H11	3.8884	3.4117	2.1555	1.0853	2.1615	3.4058	5.2548	6.1151	4.2958	2.4857		2.4925	4.3128	7.1055	6.1209	6.1209
H12	3.3992	3.8800	3.3943	2.1587	1.0863	2.1424	4.4890	5.7619	4.9630	4.2976	2.4925		2.4861	6.5061	6.0309	6.0309
H13	2.1467	3.4002	3.8705	3.4134	2.1627	1.0853	2.5336	3.9563	4.3029	4.9569	4.3128	2.4861		4.4258	4.4527	4.4527
H14	3.2695	3.8964	5.2875	6.0281	5.6335	4.3640	2.0172	1.0909	3.6202	5.9634	7.1055	6.5061	4.4258		1.7875	1.7875
H15	2.7178	2.8140	4.1500	5.1018	5.0394	4.0234	2.0915	1.0979	2.3288	4.6653	6.1209	6.0309	4.4527	1.7875		1.7911
H16	2.7178	2.8140	4.1500	5.1018	5.0394	4.0234	2.0915	1.0979	2.3288	4.6653	6.1209	6.0309	4.4527	1.7875	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.448	C1	C2	H9	121.107
C1	C6	C5	119.979	C1	C6	H13	118.693
C1	O7	C8	117.828	C2	C1	C6	119.825
C2	C1	O7	124.478	C2	C3	C4	120.963
C2	C3	H10	118.986	C3	C2	H9	119.446
C3	C4	C5	119.176	C3	C4	H11	120.416
C4	C3	H10	120.051	C4	C5	C6	120.610
C4	C5	H12	120.062	C5	C4	H11	120.408
C5	C6	H13	121.327	C6	C1	O7	115.698
C6	C5	H12	119.328	O7	C8	H14	105.817
O7	C8	H15	111.319	O7	C8	H16	111.319
H14	C8	H15	109.499	H14	C8	H16	109.499
H15	C8	H16	109.317

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: B97D3/aug-cc-pVTZ

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	1.125
2	C	-0.510
3	C	-0.423
4	C	-0.435
5	C	-0.141
6	C	-0.911
7	O	-0.682
8	C	-0.431
9	H	0.481
10	H	0.219
11	H	0.442
12	H	0.277
13	H	0.460
14	H	0.124
15	H	0.203
16	H	0.203

	x	y	z	Total
	1.287	0.254	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	15.374	1.744	0.000
y	1.744	16.681	0.000
z	0.000	0.000	8.645

<r²>	275.469
(<r²>)^1/2	16.597

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)