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	hartrees
Energy at 0K	-344.715416
Energy at 298.15K	-344.724811
HF Energy	-344.715416
Nuclear repulsion energy	348.957396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3053	8.10
2	A'	3353	3039	11.83
3	A'	3345	3031	26.46
4	A'	3326	3015	13.68
5	A'	3317	3007	1.63
6	A'	3271	2965	39.45
7	A'	3159	2863	50.57
8	A'	1785	1618	101.57
9	A'	1766	1600	28.55
10	A'	1660	1505	110.35
11	A'	1632	1479	19.79
12	A'	1610	1459	18.08
13	A'	1606	1456	7.47
14	A'	1467	1330	5.37
15	A'	1417	1284	297.27
16	A'	1329	1205	37.94
17	A'	1307	1185	3.22
18	A'	1283	1163	13.53
19	A'	1200	1087	4.15
20	A'	1180	1069	56.80
21	A'	1170	1061	14.97
22	A'	1113	1009	2.05
23	A'	1077	976	3.17
24	A'	856	776	16.08
25	A'	673	610	0.62
26	A'	600	544	6.96
27	A'	478	433	0.80
28	A'	274	248	2.69
29	A"	3214	2914	48.14
30	A"	1622	1470	6.80
31	A"	1285	1164	2.67
32	A"	1103	1000	0.32
33	A"	1094	991	0.00
34	A"	1002	909	10.61
35	A"	927	840	0.09
36	A"	848	768	77.48
37	A"	769	697	25.64
38	A"	572	518	11.41
39	A"	463	420	0.00
40	A"	293	266	0.48
41	A"	228	206	0.03
42	A"	85	77	4.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.514	0.000
C2	0.929	-0.507	0.000
C3	0.494	-1.821	0.000
C4	-0.845	-2.128	0.000
C5	-1.767	-1.097	0.000
C6	-1.353	0.212	0.000
O7	0.298	1.832	0.000
C8	1.634	2.254	0.000
H9	1.978	-0.306	0.000
H10	1.222	-2.609	0.000
H11	-1.170	-3.149	0.000
H12	-2.817	-1.317	0.000
H13	-2.057	1.019	0.000
H14	1.612	3.332	0.000
H15	2.151	1.907	0.885
H16	2.151	1.907	-0.885

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3805	2.3869	2.7735	2.3911	1.3861	1.3513	2.3870	2.1408	3.3530	3.8449	3.3593	2.1180	3.2463	2.7117	2.7117
C2	1.3805		1.3844	2.4028	2.7599	2.3924	2.4229	2.8501	1.0680	2.1217	3.3738	3.8321	3.3533	3.8993	2.8475	2.8475
C3	2.3869	1.3844		1.3734	2.3740	2.7465	3.6586	4.2322	2.1214	1.0722	2.1281	3.3485	3.8173	5.2732	4.1756	4.1756
C4	2.7735	2.4028	1.3734		1.3829	2.3939	4.1213	5.0345	3.3599	2.1219	1.0714	2.1317	3.3716	5.9868	5.1034	5.1034
C5	2.3911	2.7599	2.3740	1.3829		1.3727	3.5837	4.7745	3.8276	3.3493	2.1370	1.0722	2.1354	5.5704	5.0164	5.0164
C6	1.3861	2.3924	2.7465	2.3939	1.3727		2.3129	3.6181	3.3705	3.8187	3.3655	2.1165	1.0710	4.3037	3.9922	3.9922
O7	1.3513	2.4229	3.6586	4.1213	3.5837	2.3129		1.4009	2.7187	4.5357	5.1924	4.4288	2.4913	1.9939	2.0553	2.0553
C8	2.3870	2.8501	4.2322	5.0345	4.7745	3.6181	1.4009		2.5830	4.8805	6.0871	5.7059	3.8920	1.0777	1.0822	1.0822
H9	2.1408	1.0680	2.1214	3.3599	3.8276	3.3705	2.7187	2.5830		2.4241	4.2416	4.8998	4.2465	3.6558	2.3897	2.3897
H10	3.3530	2.1217	1.0722	2.1219	3.3493	3.8187	4.5357	4.8805	2.4241		2.4515	4.2397	4.8894	5.9534	4.6951	4.6951
H11	3.8449	3.3738	2.1281	1.0714	2.1370	3.3655	5.1924	6.0871	4.2416	2.4515		2.4633	4.2608	7.0523	6.1138	6.1138
H12	3.3593	3.8321	3.3485	2.1317	1.0722	2.1165	4.4288	5.7059	4.8998	4.2397	2.4633		2.4559	6.4202	5.9883	5.9883
H13	2.1180	3.3533	3.8173	3.3716	2.1354	1.0710	2.4913	3.8920	4.2465	4.8894	4.2608	2.4559		4.3369	4.3913	4.3913
H14	3.2463	3.8993	5.2732	5.9868	5.5704	4.3037	1.9939	1.0777	3.6558	5.9534	7.0523	6.4202	4.3369		1.7615	1.7615
H15	2.7117	2.8475	4.1756	5.1034	5.0164	3.9922	2.0553	1.0822	2.3897	4.6951	6.1138	5.9883	4.3913	1.7615		1.7693
H16	2.7117	2.8475	4.1756	5.1034	5.0164	3.9922	2.0553	1.0822	2.3897	4.6951	6.1138	5.9883	4.3913	1.7615	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.375	C1	C2	H9	121.410
C1	C6	C5	120.159	C1	C6	H13	118.525
C1	O7	C8	120.282	C2	C1	C6	119.707
C2	C1	O7	124.971	C2	C3	C4	121.214
C2	C3	H10	118.916	C3	C2	H9	119.216
C3	C4	C5	118.928	C3	C4	H11	120.521
C4	C3	H10	119.870	C4	C5	C6	120.618
C4	C5	H12	119.977	C5	C4	H11	120.551
C5	C6	H13	121.316	C6	C1	O7	115.322
C6	C5	H12	119.405	O7	C8	H14	106.375
O7	C8	H15	111.076	O7	C8	H16	111.076
H14	C8	H15	109.284	H14	C8	H16	109.284
H15	C8	H16	109.668

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: HF/Def2TZVPP

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	0.338
2	C	-0.167
3	C	-0.103
4	C	-0.126
5	C	-0.046
6	C	-0.173
7	O	-0.378
8	C	0.005
9	H	0.075
10	H	0.091
11	H	0.090
12	H	0.091
13	H	0.089
14	H	0.085
15	H	0.064
16	H	0.064

	x	y	z
x	13.262	1.208	0.000
y	1.208	14.297	0.000
z	0.000	0.000	7.541

<r²>	270.860
(<r²>)^1/2	16.458

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)