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	hartrees
Energy at 0K	-267.758490
Energy at 298.15K	-267.765134
HF Energy	-267.758490
Nuclear repulsion energy	219.240017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3204	0.30
2	A'	3322	3193	0.02
3	A'	3287	3159	0.80
4	A'	3135	3014	12.30
5	A'	3053	2935	21.89
6	A'	1633	1570	3.37
7	A'	1550	1490	9.57
8	A'	1516	1457	6.13
9	A'	1461	1405	4.38
10	A'	1390	1336	8.72
11	A'	1278	1229	0.55
12	A'	1257	1208	0.85
13	A'	1175	1129	14.46
14	A'	1074	1033	7.39
15	A'	1044	1003	1.86
16	A'	1033	993	17.95
17	A'	984	946	1.21
18	A'	884	849	30.63
19	A'	641	616	2.12
20	A'	322	309	1.13
21	A"	3111	2990	15.37
22	A"	1548	1488	8.83
23	A"	1102	1059	8.49
24	A"	898	863	0.04
25	A"	807	776	69.20
26	A"	762	733	15.61
27	A"	631	606	2.36
28	A"	617	593	25.65
29	A"	264	254	4.03
30	A"	116	112	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.720	-1.456	0.000
C2	-1.104	-0.124	0.000
C3	0.662	-1.487	0.000
C4	0.000	0.682	0.000
C5	1.151	-0.213	0.000
C6	0.035	2.180	0.000
H7	-2.160	0.082	0.000
H8	1.131	-2.455	0.000
H9	2.189	0.078	0.000
H10	-0.980	2.593	0.000
H11	0.558	2.558	0.887
H12	0.558	2.558	-0.887

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3867	1.3821	2.2563	2.2464	3.7139	2.1074	2.1030	3.2886	4.0573	4.3054	4.3054
C2	1.3867		2.2304	1.3666	2.2568	2.5698	1.0763	3.2292	3.2988	2.7193	3.2774	3.2774
C3	1.3821	2.2304		2.2675	1.3642	3.7201	3.2288	1.0760	2.1862	4.3974	4.1425	4.1425
C4	2.2563	1.3666	2.2675		1.4585	1.4985	2.2418	3.3348	2.2708	2.1473	2.1491	2.1491
C5	2.2464	2.2568	1.3642	1.4585		2.6411	3.3246	2.2419	1.0777	3.5237	2.9702	2.9702
C6	3.7139	2.5698	3.7201	1.4985	2.6411		3.0361	4.7631	3.0102	1.0954	1.0972	1.0972
H7	2.1074	1.0763	3.2288	2.2418	3.3246	3.0361		4.1555	4.3491	2.7739	3.7821	3.7821
H8	2.1030	3.2292	1.0760	3.3348	2.2419	4.7631	4.1555		2.7451	5.4714	5.1235	5.1235
H9	3.2886	3.2988	2.1862	2.2708	1.0777	3.0102	4.3491	2.7451		4.0457	3.0987	3.0987
H10	4.0573	2.7193	4.3974	2.1473	3.5237	1.0954	2.7739	5.4714	4.0457		1.7757	1.7757
H11	4.3054	3.2774	4.1425	2.1491	2.9702	1.0972	3.7821	5.1235	3.0987	1.7757		1.7746
H12	4.3054	3.2774	4.1425	2.1491	2.9702	1.0972	3.7821	5.1235	3.0987	1.7757	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.066	O1	C2	H7	117.107
O1	C3	C5	109.764	O1	C3	H8	117.094
C2	O1	C3	107.329	C2	C4	C5	105.992
C2	C4	C6	127.458	C3	C5	C4	106.849
C3	C5	H9	126.694	C4	C2	H7	132.827
C4	C5	H9	126.457	C4	C6	H10	110.800
C4	C6	H11	110.831	C4	C6	H12	110.831
C5	C3	H8	133.143	C5	C4	C6	126.550
H10	C6	H11	108.165	H10	C6	H12	108.165
H11	C6	H12	107.937

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

using model chemistry: B3PW91/3-21G

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	-0.483
2	C	0.062
3	C	0.049
4	C	-0.063
5	C	-0.272
6	C	-0.684
7	H	0.242
8	H	0.246
9	H	0.215
10	H	0.223
11	H	0.232
12	H	0.232

	x	y	z	Total
	0.596	1.027	0.000	1.188
CHELPG
AIM
ESP

	x	y	z
x	7.777	-0.141	0.000
y	-0.141	8.766	0.000
z	0.000	0.000	3.269

<r²>	145.190
(<r²>)^1/2	12.049

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

using model chemistry: B3PW91/3-21G

States and conformations

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