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	hartrees
Energy at 0K	-269.336570
Energy at 298.15K	-269.343063
HF Energy	-269.336570
Nuclear repulsion energy	219.652165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3190	0.85
2	A'	3190	3181	1.29
3	A'	3159	3150	2.91
4	A'	3022	3013	20.80
5	A'	2952	2943	37.60
6	A'	1575	1571	1.94
7	A'	1475	1470	10.73
8	A'	1464	1459	6.12
9	A'	1386	1382	0.32
10	A'	1352	1348	3.58
11	A'	1239	1235	1.47
12	A'	1232	1228	2.94
13	A'	1131	1127	14.00
14	A'	1041	1038	9.62
15	A'	1006	1003	23.26
16	A'	989	986	4.54
17	A'	949	946	1.66
18	A'	862	859	23.15
19	A'	622	620	2.06
20	A'	313	312	0.89
21	A"	2989	2980	21.30
22	A"	1451	1447	5.35
23	A"	1038	1035	1.28
24	A"	818	816	1.94
25	A"	746	744	58.32
26	A"	690	688	4.75
27	A"	609	608	1.82
28	A"	600	599	16.38
29	A"	256	256	2.83
30	A"	127	127	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.704	-1.473	0.000
C2	-1.089	-0.146	0.000
C3	0.673	-1.473	0.000
C4	0.000	0.682	0.000
C5	1.149	-0.194	0.000
C6	0.005	2.186	0.000
H7	-2.155	0.032	0.000
H8	1.142	-2.446	0.000
H9	2.191	0.102	0.000
H10	-1.016	2.587	0.000
H11	0.521	2.586	0.884
H12	0.521	2.586	-0.884

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3817	1.3767	2.2669	2.2510	3.7272	2.0905	2.0871	3.2952	4.0716	4.3306	4.3306
C2	1.3817		2.2056	1.3678	2.2381	2.5758	1.0813	3.2048	3.2890	2.7336	3.2916	3.2916
C3	1.3767	2.2056		2.2576	1.3643	3.7198	3.2035	1.0809	2.1872	4.3968	4.1567	4.1567
C4	2.2669	1.3678	2.2576		1.4450	1.5043	2.2514	3.3306	2.2665	2.1585	2.1626	2.1626
C5	2.2510	2.2381	1.3643	1.4450		2.6414	3.3119	2.2522	1.0833	3.5241	2.9841	2.9841
C6	3.7272	2.5758	3.7198	1.5043	2.6414		3.0511	4.7705	3.0209	1.0960	1.0986	1.0986
H7	2.0905	1.0813	3.2035	2.2514	3.3119	3.0511		4.1250	4.3469	2.7980	3.8037	3.8037
H8	2.0871	3.2048	1.0809	3.3306	2.2522	4.7705	4.1250		2.7555	5.4764	5.1471	5.1471
H9	3.2952	3.2890	2.1872	2.2665	1.0833	3.0209	4.3469	2.7555		4.0568	3.1212	3.1212
H10	4.0716	2.7336	4.3968	2.1585	3.5241	1.0960	2.7980	5.4764	4.0568		1.7723	1.7723
H11	4.3306	3.2916	4.1567	2.1626	2.9841	1.0986	3.8037	5.1471	3.1212	1.7723		1.7673
H12	4.3306	3.2916	4.1567	2.1626	2.9841	1.0986	3.8037	5.1471	3.1212	1.7723	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.072	O1	C2	H7	115.618
O1	C3	C5	110.415	O1	C3	H8	115.743
C2	O1	C3	106.181	C2	C4	C5	105.412
C2	C4	C6	127.427	C3	C5	C4	106.920
C3	C5	H9	126.273	C4	C2	H7	133.310
C4	C5	H9	126.807	C4	C6	H10	111.253
C4	C6	H11	111.418	C4	C6	H12	111.418
C5	C3	H8	133.842	C5	C4	C6	127.161
H10	C6	H11	107.726	H10	C6	H12	107.726
H11	C6	H12	107.092

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

using model chemistry: BLYP/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	O	-0.161
2	C	-0.057
3	C	0.008
4	C	0.100
5	C	-0.173
6	C	-0.292
7	H	0.103
8	H	0.106
9	H	0.090
10	H	0.087
11	H	0.095
12	H	0.095

	x	y	z	Total
	0.429	0.815	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	9.498	-0.230	0.000
y	-0.230	10.868	0.000
z	0.000	0.000	5.573

<r²>	145.780
(<r²>)^1/2	12.074

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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