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	hartrees
Energy at 0K	-269.065061
Energy at 298.15K	-269.071505
HF Energy	-269.065061
Nuclear repulsion energy	220.095524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3175	1.80
2	A'	3199	3165	2.70
3	A'	3169	3136	3.52
4	A'	3047	3015	21.70
5	A'	2965	2935	38.22
6	A'	1600	1583	2.43
7	A'	1498	1482	11.44
8	A'	1468	1452	8.00
9	A'	1385	1371	4.35
10	A'	1370	1355	1.87
11	A'	1252	1239	3.47
12	A'	1226	1213	2.30
13	A'	1162	1149	15.31
14	A'	1067	1056	15.54
15	A'	1026	1015	20.06
16	A'	987	977	5.56
17	A'	955	945	1.91
18	A'	866	857	21.53
19	A'	631	625	1.99
20	A'	309	305	1.00
21	A"	3017	2986	22.83
22	A"	1454	1439	8.08
23	A"	1032	1021	2.29
24	A"	788	780	3.42
25	A"	729	722	66.56
26	A"	676	669	3.88
27	A"	607	601	9.50
28	A"	603	596	9.24
29	A"	255	252	3.87
30	A"	122	121	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.695	-1.471	0.000
C2	-1.083	-0.155	0.000
C3	0.673	-1.467	0.000
C4	0.000	0.683	0.000
C5	1.149	-0.187	0.000
C6	-0.006	2.181	0.000
H7	-2.157	0.012	0.000
H8	1.140	-2.447	0.000
H9	2.196	0.113	0.000
H10	-1.031	2.579	0.000
H11	0.508	2.588	0.886
H12	0.508	2.588	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3712	1.3678	2.2629	2.2475	3.7160	2.0819	2.0789	3.2965	4.0637	4.3251	4.3251
C2	1.3712		2.1913	1.3697	2.2328	2.5727	1.0866	3.1929	3.2902	2.7351	3.2931	3.2931
C3	1.3678	2.1913		2.2523	1.3659	3.7101	3.1924	1.0862	2.1946	4.3899	4.1537	4.1537
C4	2.2629	1.3697	2.2523		1.4414	1.4981	2.2588	3.3311	2.2688	2.1586	2.1618	2.1618
C5	2.2475	2.2328	1.3659	1.4414		2.6345	3.3122	2.2603	1.0887	3.5222	2.9827	2.9827
C6	3.7160	2.5727	3.7101	1.4981	2.6345		3.0546	4.7677	3.0207	1.1000	1.1024	1.1024
H7	2.0819	1.0866	3.1924	2.2588	3.3122	3.0546		4.1129	4.3540	2.8031	3.8110	3.8110
H8	2.0789	3.1929	1.0862	3.3311	2.2603	4.7677	4.1129		2.7692	5.4751	5.1515	5.1515
H9	3.2965	3.2902	2.1946	2.2688	1.0887	3.0207	4.3540	2.7692		4.0617	3.1242	3.1242
H10	4.0637	2.7351	4.3899	2.1586	3.5222	1.1000	2.8031	5.4751	4.0617		1.7762	1.7762
H11	4.3251	3.2931	4.1537	2.1618	2.9827	1.1024	3.8110	5.1515	3.1242	1.7762		1.7722
H12	4.3251	3.2931	4.1537	2.1618	2.9827	1.1024	3.8110	5.1515	3.1242	1.7762	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.302	O1	C2	H7	115.296
O1	C3	C5	110.602	O1	C3	H8	115.331
C2	O1	C3	106.269	C2	C4	C5	105.154
C2	C4	C6	127.512	C3	C5	C4	106.673
C3	C5	H9	126.418	C4	C2	H7	133.402
C4	C5	H9	126.909	C4	C6	H10	111.451
C4	C6	H11	111.567	C4	C6	H12	111.567
C5	C3	H8	134.067	C5	C4	C6	127.334
H10	C6	H11	107.512	H10	C6	H12	107.512
H11	C6	H12	106.990

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

using model chemistry: PBEPBE/6-311G*

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	-0.198
2	C	-0.051
3	C	-0.052
4	C	-0.004
5	C	-0.263
6	C	-0.720
7	H	0.204
8	H	0.208
9	H	0.187
10	H	0.226
11	H	0.231
12	H	0.231

	x	y	z	Total
	0.395	0.746	0.000	0.844
CHELPG
AIM
ESP

	x	y	z
x	8.911	-0.196	0.000
y	-0.196	10.153	0.000
z	0.000	0.000	4.795

<r²>	145.041
(<r²>)^1/2	12.043

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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