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	hartrees
Energy at 0K	-267.682227
Energy at 298.15K	-267.689233
HF Energy	-267.682227
Nuclear repulsion energy	222.811948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3128	0.90
2	A'	3450	3120	1.46
3	A'	3413	3086	2.64
4	A'	3258	2946	30.15
5	A'	3182	2877	42.37
6	A'	1803	1631	0.75
7	A'	1687	1525	30.24
8	A'	1621	1465	5.98
9	A'	1553	1404	2.27
10	A'	1528	1382	2.84
11	A'	1384	1252	2.05
12	A'	1375	1243	5.05
13	A'	1304	1180	21.88
14	A'	1180	1067	9.09
15	A'	1145	1035	58.93
16	A'	1100	995	1.65
17	A'	1039	939	1.38
18	A'	957	866	28.78
19	A'	680	615	3.93
20	A'	341	308	0.97
21	A"	3237	2927	26.98
22	A"	1605	1451	6.09
23	A"	1162	1051	0.67
24	A"	1002	906	0.32
25	A"	910	823	61.89
26	A"	852	770	27.34
27	A"	677	613	1.79
28	A"	652	590	33.54
29	A"	286	259	3.98
30	A"	154	139	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.703	-1.435	0.000
C2	-1.071	-0.138	0.000
C3	0.638	-1.463	0.000
C4	0.000	0.671	0.000
C5	1.139	-0.219	0.000
C6	0.025	2.170	0.000
H7	-2.123	0.055	0.000
H8	1.093	-2.430	0.000
H9	2.176	0.051	0.000
H10	-0.981	2.575	0.000
H11	0.539	2.552	0.877
H12	0.539	2.552	-0.877

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3490	1.3405	2.2207	2.2069	3.6784	2.0586	2.0532	3.2393	4.0201	4.2672	4.2672
C2	1.3490		2.1627	1.3423	2.2116	2.5550	1.0689	3.1529	3.2523	2.7142	3.2551	3.2551
C3	1.3405	2.1627		2.2279	1.3414	3.6853	3.1503	1.0687	2.1583	4.3510	4.1113	4.1113
C4	2.2207	1.3423	2.2279		1.4458	1.4994	2.2101	3.2884	2.2624	2.1419	2.1439	2.1439
C5	2.2069	2.2116	1.3414	1.4458		2.6368	3.2730	2.2112	1.0713	3.5078	2.9679	2.9679
C6	3.6784	2.5550	3.6853	1.4994	2.6368		3.0140	4.7230	3.0201	1.0843	1.0857	1.0857
H7	2.0586	1.0689	3.1503	2.2101	3.2730	3.0140		4.0644	4.2982	2.7661	3.7532	3.7532
H8	2.0532	3.1529	1.0687	3.2884	2.2112	4.7230	4.0644		2.7064	5.4182	5.0888	5.0888
H9	3.2393	3.2523	2.1583	2.2624	1.0713	3.0201	4.2982	2.7064		4.0423	3.1151	3.1151
H10	4.0201	2.7142	4.3510	2.1419	3.5078	1.0843	2.7661	5.4182	4.0423		1.7553	1.7553
H11	4.2672	3.2551	4.1113	2.1439	2.9679	1.0857	3.7532	5.0888	3.1151	1.7553		1.7533
H12	4.2672	3.2551	4.1113	2.1439	2.9679	1.0857	3.7532	5.0888	3.1151	1.7553	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.209	O1	C2	H7	116.251
O1	C3	C5	110.746	O1	C3	H8	116.460
C2	O1	C3	107.056	C2	C4	C5	104.914
C2	C4	C6	127.998	C3	C5	C4	106.075
C3	C5	H9	126.544	C4	C2	H7	132.540
C4	C5	H9	127.381	C4	C6	H10	110.972
C4	C6	H11	111.044	C4	C6	H12	111.044
C5	C3	H8	132.794	C5	C4	C6	127.088
H10	C6	H11	107.971	H10	C6	H12	107.971
H11	C6	H12	107.693

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

using model chemistry: HF/6-31+G**

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	-0.358
2	C	0.029
3	C	-0.004
4	C	0.071
5	C	0.015
6	C	-0.706
7	H	0.177
8	H	0.177
9	H	0.180
10	H	0.137
11	H	0.141
12	H	0.141

	x	y	z	Total
	0.583	0.961	0.000	1.124
CHELPG
AIM
ESP

	x	y	z
x	8.665	0.166	0.000
y	0.166	9.541	0.000
z	0.000	0.000	5.835

<r²>	142.832
(<r²>)^1/2	11.951

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

using model chemistry: HF/6-31+G**

States and conformations

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