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	hartrees
Energy at 0K	-46.468163
Energy at 298.15K	-46.475111
HF Energy	-46.468163
Nuclear repulsion energy	114.735933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3167	2.30
2	A'	3501	3156	3.26
3	A'	3457	3116	4.42
4	A'	3301	2976	52.31
5	A'	3214	2897	59.21
6	A'	1787	1611	1.04
7	A'	1660	1496	29.37
8	A'	1634	1473	7.02
9	A'	1572	1417	3.43
10	A'	1521	1371	4.30
11	A'	1374	1239	0.99
12	A'	1361	1227	3.43
13	A'	1281	1155	21.00
14	A'	1162	1048	2.26
15	A'	1112	1002	15.19
16	A'	1093	985	54.70
17	A'	1042	939	1.17
18	A'	943	850	37.12
19	A'	677	610	4.75
20	A'	335	302	1.01
21	A"	3284	2960	59.13
22	A"	1623	1463	10.44
23	A"	1182	1065	3.43
24	A"	1038	936	0.66
25	A"	918	828	80.92
26	A"	882	795	24.39
27	A"	674	607	5.51
28	A"	635	572	37.71
29	A"	282	254	4.36
30	A"	137	123	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.716	-1.455	0.000
C2	-1.108	-0.131	0.000
C3	0.656	-1.504	0.000
C4	0.000	0.687	0.000
C5	1.160	-0.223	0.000
C6	0.033	2.203	0.000
H7	-2.158	0.069	0.000
H8	1.115	-2.470	0.000
H9	2.194	0.053	0.000
H10	-0.973	2.621	0.000
H11	0.553	2.584	0.880
H12	0.553	2.584	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3807	1.3731	2.2586	2.2441	3.7335	2.0979	2.0939	3.2778	4.0833	4.3241	4.3241
C2	1.3807		2.2354	1.3774	2.2700	2.5977	1.0690	3.2271	3.3076	2.7547	3.3021	3.3021
C3	1.3731	2.2354		2.2872	1.3759	3.7587	3.2239	1.0696	2.1886	4.4343	4.1830	4.1830
C4	2.2586	1.3774	2.2872		1.4748	1.5159	2.2451	3.3483	2.2843	2.1641	2.1629	2.1629
C5	2.2441	2.2700	1.3759	1.4748		2.6753	3.3311	2.2468	1.0707	3.5548	3.0045	3.0045
C6	3.7335	2.5977	3.7587	1.5159	2.6753		3.0586	4.7964	3.0487	1.0889	1.0906	1.0906
H7	2.0979	1.0690	3.2239	2.2451	3.3311	3.0586		4.1426	4.3527	2.8136	3.8013	3.8013
H8	2.0939	3.2271	1.0696	3.3483	2.2468	4.7964	4.1426		2.7438	5.5019	5.1610	5.1610
H9	3.2778	3.3076	2.1886	2.2843	1.0707	3.0487	4.3527	2.7438		4.0772	3.1430	3.1430
H10	4.0833	2.7547	4.4343	2.1641	3.5548	1.0889	2.8136	5.5019	4.0772		1.7611	1.7611
H11	4.3241	3.3021	4.1830	2.1629	3.0045	1.0906	3.8013	5.1610	3.1430	1.7611		1.7595
H12	4.3241	3.3021	4.1830	2.1629	3.0045	1.0906	3.8013	5.1610	3.1430	1.7611	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.947	O1	C2	H7	117.263
O1	C3	C5	109.436	O1	C3	H8	117.471
C2	O1	C3	108.540	C2	C4	C5	105.423
C2	C4	C6	127.686	C3	C5	C4	106.653
C3	C5	H9	126.441	C4	C2	H7	132.789
C4	C5	H9	126.906	C4	C6	H10	111.309
C4	C6	H11	111.107	C4	C6	H12	111.107
C5	C3	H8	133.092	C5	C4	C6	126.891
H10	C6	H11	107.804	H10	C6	H12	107.804
H11	C6	H12	107.538

All results from a given calculation for C₅H₆O (3-Methylfuran)

using model chemistry: HF/CEP-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	O	-0.245
2	C	-0.316
3	C	-0.334
4	C	-0.086
5	C	-0.000
6	C	-0.219
7	H	0.283
8	H	0.259
9	H	0.309
10	H	0.127
11	H	0.112
12	H	0.112

	x	y	z	Total
	0.953	1.444	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	8.002	0.246	0.000
y	0.246	8.986	0.000
z	0.000	0.000	4.192

<r²>	120.280
(<r²>)^1/2	10.967

All results from a given calculation for C5H6O (3-Methylfuran)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₆O (3-Methylfuran)