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	hartrees
Energy at 0K	-268.862807
Energy at 298.15K	-268.856445
HF Energy	-267.664278
Nuclear repulsion energy	222.954177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3277	3.10
2	A'	3468	3268	3.92
3	A'	3430	3231	3.73
4	A'	3275	3086	30.71
5	A'	3203	3018	40.26
6	A'	1820	1715	1.71
7	A'	1703	1605	28.38
8	A'	1643	1548	4.09
9	A'	1574	1483	0.94
10	A'	1538	1449	3.30
11	A'	1394	1313	2.02
12	A'	1382	1302	5.84
13	A'	1313	1237	22.66
14	A'	1190	1121	8.44
15	A'	1150	1084	53.63
16	A'	1109	1045	1.72
17	A'	1042	982	0.94
18	A'	961	905	29.95
19	A'	682	643	4.08
20	A'	340	320	1.02
21	A"	3255	3067	34.67
22	A"	1628	1534	4.46
23	A"	1173	1105	1.15
24	A"	996	939	0.00
25	A"	913	860	41.81
26	A"	855	806	16.34
27	A"	682	642	0.72
28	A"	657	619	28.83
29	A"	287	271	2.52
30	A"	151	142	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.687	-1.468	0.000
C2	-1.080	-0.159	0.000
C3	0.677	-1.459	0.000
C4	0.000	0.679	0.000
C5	1.146	-0.178	0.000
C6	-0.015	2.174	0.000
H7	-2.147	0.008	0.000
H8	1.150	-2.430	0.000
H9	2.185	0.123	0.000
H10	-1.041	2.552	0.000
H11	0.491	2.576	0.883
H12	0.491	2.576	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3662	1.3645	2.2539	2.2407	3.7029	2.0760	2.0738	3.2830	4.0353	4.3031	4.3031
C2	1.3662		2.1857	1.3668	2.2254	2.5643	1.0805	3.1824	3.2768	2.7116	3.2750	3.2750
C3	1.3645	2.1857		2.2428	1.3637	3.6983	3.1829	1.0797	2.1853	4.3637	4.1347	4.1347
C4	2.2539	1.3668	2.2428		1.4309	1.4949	2.2494	3.3147	2.2546	2.1429	2.1491	2.1491
C5	2.2407	2.2254	1.3637	1.4309		2.6229	3.2980	2.2515	1.0821	3.4979	2.9655	2.9655
C6	3.7029	2.5643	3.6983	1.4949	2.6229		3.0389	4.7488	3.0077	1.0932	1.0940	1.0940
H7	2.0760	1.0805	3.1829	2.2494	3.2980	3.0389		4.1006	4.3336	2.7741	3.7855	3.7855
H8	2.0738	3.1824	1.0797	3.3147	2.2515	4.7488	4.1006		2.7545	5.4424	5.1256	5.1256
H9	3.2830	3.2768	2.1853	2.2546	1.0821	3.0077	4.3336	2.7545		4.0381	3.1093	3.1093
H10	4.0353	2.7116	4.3637	2.1429	3.4979	1.0932	2.7741	5.4424	4.0381		1.7677	1.7677
H11	4.3031	3.2750	4.1347	2.1491	2.9655	1.0940	3.7855	5.1256	3.1093	1.7677		1.7656
H12	4.3031	3.2750	4.1347	2.1491	2.9655	1.0940	3.7855	5.1256	3.1093	1.7677	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.344	O1	C2	H7	116.067
O1	C3	C5	110.858	O1	C3	H8	116.214
C2	O1	C3	106.879	C2	C4	C5	104.876
C2	C4	C6	127.930	C3	C5	C4	106.043
C3	C5	H9	126.696	C4	C2	H7	132.589
C4	C5	H9	127.261	C4	C6	H10	111.056
C4	C6	H11	111.181	C4	C6	H12	111.181
C5	C3	H8	132.928	C5	C4	C6	127.194
H10	C6	H11	107.874	H10	C6	H12	107.874
H11	C6	H12	107.511

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

using model chemistry: G2

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: G2

States and conformations

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