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	hartrees
Energy at 0K	-340.853510
Energy at 298.15K	-340.861903
HF Energy	-340.296360
Nuclear repulsion energy	337.543044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3454	0.55
2	A'	3441	3441	0.53
3	A'	3434	3434	0.65
4	A'	3425	3425	0.20
5	A'	3423	3423	0.09
6	A'	3408	3408	1.93
7	A'	3231	3231	8.30
8	A'	1739	1739	27.03
9	A'	1713	1713	2.91
10	A'	1674	1674	6.16
11	A'	1629	1629	25.91
12	A'	1593	1593	20.00
13	A'	1571	1571	1.62
14	A'	1424	1424	2.41
15	A'	1372	1372	65.90
16	A'	1275	1275	0.11
17	A'	1248	1248	0.92
18	A'	1243	1243	1.53
19	A'	1150	1150	0.26
20	A'	1134	1134	2.39
21	A'	1126	1126	2.85
22	A'	1085	1085	0.25
23	A'	1053	1053	1.01
24	A'	811	811	5.25
25	A'	644	644	0.00
26	A'	573	573	1.49
27	A'	452	452	0.00
28	A'	273	273	0.94
29	A"	3376	3376	8.97
30	A"	1662	1662	1.48
31	A"	1180	1180	2.22
32	A"	1038	1038	0.02
33	A"	1020	1020	0.01
34	A"	946	946	1.81
35	A"	886	886	0.02
36	A"	775	775	20.48
37	A"	715	715	2.34
38	A"	504	504	0.00
39	A"	421	421	0.00
40	A"	294	294	0.63
41	A"	213	213	0.70
42	A"	75	75	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	0.955	-0.515	0.000
C3	0.511	-1.869	0.000
C4	-0.872	-2.179	0.000
C5	-1.830	-1.123	0.000
C6	-1.400	0.224	0.000
O7	0.272	1.955	0.000
C8	1.718	2.232	0.000
H9	2.040	-0.306	0.000
H10	1.262	-2.683	0.000
H11	-1.207	-3.234	0.000
H12	-2.913	-1.355	0.000
H13	-2.132	1.055	0.000
H14	1.813	3.345	0.000
H15	2.234	1.831	0.909
H16	2.234	1.831	-0.909

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4252	2.4655	2.8579	2.4748	1.4360	1.4381	2.4097	2.2092	3.4637	3.9649	3.4767	2.1926	3.3375	2.7345	2.7345
C2	1.4252		1.4255	2.4714	2.8513	2.4688	2.5624	2.8511	1.1044	2.1897	3.4739	3.9584	3.4636	3.9539	2.8221	2.8221
C3	2.4655	1.4255		1.4168	2.4571	2.8345	3.8315	4.2756	2.1869	1.1073	2.1935	3.4618	3.9416	5.3743	4.1819	4.1819
C4	2.8579	2.4714	1.4168		1.4261	2.4605	4.2892	5.1154	3.4621	2.1922	1.1070	2.2008	3.4711	6.1417	5.1530	5.1530
C5	2.4748	2.8513	2.4571	1.4261		1.4141	3.7274	4.8835	3.9554	3.4632	2.2015	1.1072	2.1991	5.7650	5.1062	5.1062
C6	1.4360	2.4688	2.8345	2.4605	1.4141		2.4068	3.7090	3.4806	3.9418	3.4638	2.1870	1.1073	4.4793	4.0765	4.0765
O7	1.4381	2.5624	3.8315	4.2892	3.7274	2.4068		1.4722	2.8696	4.7423	5.3956	4.5938	2.5668	2.0751	2.1658	2.1658
C8	2.4097	2.8511	4.2756	5.1154	4.8835	3.7090	1.4722		2.5584	4.9366	6.1996	5.8581	4.0257	1.1166	1.1195	1.1195
H9	2.2092	1.1044	2.1869	3.4621	3.9554	3.4806	2.8696	2.5584		2.5014	4.3719	5.0626	4.3881	3.6577	2.3300	2.3300
H10	3.4637	2.1897	1.1073	2.1922	3.4632	3.9418	4.7423	4.9366	2.5014		2.5289	4.3804	5.0489	6.0531	4.7061	4.7061
H11	3.9649	3.4739	2.1935	1.1070	2.2015	3.4638	5.3956	6.1996	4.3719	2.5289		2.5379	4.3883	7.2389	6.1903	6.1903
H12	3.4767	3.9584	3.4618	2.2008	1.1072	2.1870	4.5938	5.8581	5.0626	4.3804	2.5379		2.5343	6.6653	6.1215	6.1215
H13	2.1926	3.4636	3.9416	3.4711	2.1991	1.1073	2.5668	4.0257	4.3881	5.0489	4.3883	2.5343		4.5611	4.5267	4.5267
H14	3.3375	3.9539	5.3743	6.1417	5.7650	4.4793	2.0751	1.1166	3.6577	6.0531	7.2389	6.6653	4.5611		1.8153	1.8153
H15	2.7345	2.8221	4.1819	5.1530	5.1062	4.0765	2.1658	1.1195	2.3300	4.7061	6.1903	6.1215	4.5267	1.8153		1.8173
H16	2.7345	2.8221	4.1819	5.1530	5.1062	4.0765	2.1658	1.1195	2.3300	4.7061	6.1903	6.1215	4.5267	1.8153	1.8173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.731	C1	C2	H9	121.180
C1	C6	C5	120.521	C1	C6	H13	118.534
C1	O7	C8	111.779	C2	C1	C6	119.276
C2	C1	O7	126.993	C2	C3	C4	120.800
C2	C3	H10	119.124	C3	C2	H9	119.089
C3	C4	C5	119.605	C3	C4	H11	120.216
C4	C3	H10	120.076	C4	C5	C6	120.066
C4	C5	H12	120.104	C5	C4	H11	120.179
C5	C6	H13	120.944	C6	C1	O7	113.731
C6	C5	H12	119.830	O7	C8	H14	105.743
O7	C8	H15	112.666	O7	C8	H16	112.666
H14	C8	H15	108.545	H14	C8	H16	108.545
H15	C8	H16	108.508

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: CCD/STO-3G

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	0.109
2	C	-0.090
3	C	-0.050
4	C	-0.069
5	C	-0.052
6	C	-0.073
7	O	-0.218
8	C	-0.053
9	H	0.059
10	H	0.060
11	H	0.057
12	H	0.062
13	H	0.067
14	H	0.070
15	H	0.060
16	H	0.060

<r²>	283.513
(<r²>)^1/2	16.838

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: CCD/STO-3G

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)