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	hartrees
Energy at 0K	-268.570052
Energy at 298.15K	-268.576721
HF Energy	-267.682906
Nuclear repulsion energy	219.905643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3173	1.06
2	A'	3305	3162	1.47
3	A'	3281	3139	1.11
4	A'	3159	3022	17.99
5	A'	3067	2934	31.94
6	A'	1693	1619	0.25
7	A'	1584	1515	19.18
8	A'	1503	1438	5.82
9	A'	1441	1378	3.77
10	A'	1425	1363	0.93
11	A'	1305	1249	7.38
12	A'	1275	1219	1.17
13	A'	1256	1202	27.96
14	A'	1112	1064	18.56
15	A'	1071	1025	20.54
16	A'	1022	977	3.70
17	A'	982	939	1.84
18	A'	898	859	21.69
19	A'	648	620	2.39
20	A'	315	302	0.80
21	A"	3142	3006	18.92
22	A"	1485	1421	5.16
23	A"	1067	1021	0.88
24	A"	858	821	0.39
25	A"	801	766	47.10
26	A"	753	720	7.93
27	A"	620	593	10.95
28	A"	613	587	9.20
29	A"	265	253	2.92
30	A"	131	125	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.695	-1.469	0.000
C2	-1.079	-0.160	0.000
C3	0.666	-1.469	0.000
C4	0.000	0.684	0.000
C5	1.157	-0.192	0.000
C6	-0.011	2.190	0.000
H7	-2.153	0.022	0.000
H8	1.143	-2.448	0.000
H9	2.209	0.098	0.000
H10	-1.044	2.576	0.000
H11	0.503	2.593	0.891
H12	0.503	2.593	-0.891

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3645	1.3612	2.2621	2.2495	3.7219	2.0853	2.0826	3.2992	4.0603	4.3272	4.3272
C2	1.3645		2.1822	1.3698	2.2367	2.5808	1.0891	3.1900	3.2979	2.7362	3.2973	3.2973
C3	1.3612	2.1822		2.2537	1.3681	3.7209	3.1894	1.0888	2.1987	4.3923	4.1616	4.1616
C4	2.2621	1.3698	2.2537		1.4513	1.5058	2.2527	3.3339	2.2849	2.1615	2.1658	2.1658
C5	2.2495	2.2367	1.3681	1.4513		2.6527	3.3172	2.2559	1.0906	3.5370	2.9962	2.9962
C6	3.7219	2.5808	3.7209	1.5058	2.6527		3.0478	4.7790	3.0497	1.1034	1.1049	1.1049
H7	2.0853	1.0891	3.1894	2.2527	3.3172	3.0478		4.1190	4.3624	2.7849	3.8023	3.8023
H8	2.0826	3.1900	1.0888	3.3339	2.2559	4.7790	4.1190		2.7597	5.4798	5.1586	5.1586
H9	3.2992	3.2979	2.1987	2.2849	1.0906	3.0497	4.3624	2.7597		4.0894	3.1509	3.1509
H10	4.0603	2.7362	4.3923	2.1615	3.5370	1.1034	2.7849	5.4798	4.0894		1.7855	1.7855
H11	4.3272	3.2973	4.1616	2.1658	2.9962	1.1049	3.8023	5.1586	3.1509	1.7855		1.7829
H12	4.3272	3.2973	4.1616	2.1658	2.9962	1.1049	3.8023	5.1586	3.1509	1.7855	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.648	O1	C2	H7	115.949
O1	C3	C5	111.015	O1	C3	H8	115.989
C2	O1	C3	106.371	C2	C4	C5	104.866
C2	C4	C6	127.597	C3	C5	C4	106.100
C3	C5	H9	126.446	C4	C2	H7	132.403
C4	C5	H9	127.454	C4	C6	H10	110.929
C4	C6	H11	111.185	C4	C6	H12	111.185
C5	C3	H8	132.996	C5	C4	C6	127.536
H10	C6	H11	107.905	H10	C6	H12	107.905
H11	C6	H12	107.575

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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