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	hartrees
Energy at 0K	-269.026652
Energy at 298.15K	-269.033109
HF Energy	-269.026652
Nuclear repulsion energy	220.154924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3184	0.87
2	A'	3205	3172	0.99
3	A'	3184	3151	1.50
4	A'	3061	3029	14.06
5	A'	2970	2939	32.29
6	A'	1597	1580	2.19
7	A'	1497	1482	10.02
8	A'	1449	1434	6.04
9	A'	1371	1357	3.93
10	A'	1362	1348	0.66
11	A'	1252	1239	4.46
12	A'	1221	1208	2.50
13	A'	1175	1163	13.99
14	A'	1074	1063	12.03
15	A'	1029	1018	14.31
16	A'	982	972	6.25
17	A'	950	941	1.41
18	A'	864	855	19.88
19	A'	630	624	1.79
20	A'	306	303	0.90
21	A"	3028	2997	15.58
22	A"	1432	1418	5.14
23	A"	1023	1012	2.27
24	A"	787	779	8.60
25	A"	734	726	45.93
26	A"	687	680	0.68
27	A"	609	602	10.05
28	A"	606	600	0.95
29	A"	258	255	2.39
30	A"	122	121	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.471	0.000
C2	-1.081	-0.159	0.000
C3	0.675	-1.465	0.000
C4	0.000	0.683	0.000
C5	1.151	-0.184	0.000
C6	-0.014	2.181	0.000
H7	-2.155	0.009	0.000
H8	1.145	-2.444	0.000
H9	2.196	0.117	0.000
H10	-1.044	2.570	0.000
H11	0.499	2.592	0.886
H12	0.499	2.592	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3687	1.3658	2.2617	2.2469	3.7140	2.0815	2.0779	3.2950	4.0563	4.3248	4.3248
C2	1.3687		2.1890	1.3706	2.2331	2.5720	1.0864	3.1905	3.2896	2.7294	3.2938	3.2938
C3	1.3658	2.1890		2.2517	1.3666	3.7108	3.1908	1.0859	2.1950	4.3863	4.1562	4.1562
C4	2.2617	1.3706	2.2517		1.4415	1.4982	2.2578	3.3302	2.2682	2.1567	2.1628	2.1628
C5	2.2469	2.2331	1.3666	1.4415		2.6370	3.3119	2.2599	1.0876	3.5224	2.9861	2.9861
C6	3.7140	2.5720	3.7108	1.4982	2.6370		3.0498	4.7683	3.0245	1.1009	1.1035	1.1035
H7	2.0815	1.0864	3.1908	2.2578	3.3119	3.0498		4.1117	4.3526	2.7919	3.8078	3.8078
H8	2.0779	3.1905	1.0859	3.3302	2.2599	4.7683	4.1117		2.7686	5.4713	5.1538	5.1538
H9	3.2950	3.2896	2.1950	2.2682	1.0876	3.0245	4.3526	2.7686		4.0643	3.1290	3.1290
H10	4.0563	2.7294	4.3863	2.1567	3.5224	1.1009	2.7919	5.4713	4.0643		1.7796	1.7796
H11	4.3248	3.2938	4.1562	2.1628	2.9861	1.1035	3.8078	5.1538	3.1290	1.7796		1.7730
H12	4.3248	3.2938	4.1562	2.1628	2.9861	1.1035	3.8078	5.1538	3.1290	1.7796	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.312	O1	C2	H7	115.475
O1	C3	C5	110.633	O1	C3	H8	115.412
C2	O1	C3	106.357	C2	C4	C5	105.114
C2	C4	C6	127.360	C3	C5	C4	106.585
C3	C5	H9	126.482	C4	C2	H7	133.213
C4	C5	H9	126.933	C4	C6	H10	111.239
C4	C6	H11	111.566	C4	C6	H12	111.566
C5	C3	H8	133.956	C5	C4	C6	127.527
H10	C6	H11	107.669	H10	C6	H12	107.669
H11	C6	H12	106.904

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.114
2	C	-0.104
3	C	-0.007
4	C	0.254
5	C	-0.279
6	C	-0.543
7	H	0.131
8	H	0.134
9	H	0.108
10	H	0.136
11	H	0.142
12	H	0.142

	x	y	z	Total
	0.347	0.699	0.000	0.780
CHELPG
AIM
ESP

	x	y	z
x	8.743	-0.243	0.000
y	-0.243	10.049	0.000
z	0.000	0.000	4.607

<r²>	144.558
(<r²>)^1/2	12.023

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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