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	hartrees
Energy at 0K	-269.247794
Energy at 298.15K	-269.254419
HF Energy	-269.247794
Nuclear repulsion energy	221.289725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3167	0.96
2	A'	3295	3158	1.14
3	A'	3268	3132	1.77
4	A'	3142	3011	16.76
5	A'	3050	2923	32.38
6	A'	1667	1598	1.73
7	A'	1561	1496	14.39
8	A'	1507	1444	6.17
9	A'	1431	1372	4.65
10	A'	1419	1360	0.75
11	A'	1296	1242	4.80
12	A'	1273	1220	2.13
13	A'	1232	1181	15.65
14	A'	1111	1065	15.85
15	A'	1071	1027	21.13
16	A'	1016	974	5.02
17	A'	981	940	1.84
18	A'	892	855	22.25
19	A'	647	620	2.24
20	A'	318	304	1.01
21	A"	3114	2984	19.13
22	A"	1491	1429	6.09
23	A"	1063	1018	3.21
24	A"	852	817	1.52
25	A"	783	750	53.14
26	A"	730	700	4.47
27	A"	626	600	0.84
28	A"	623	598	16.38
29	A"	266	255	2.72
30	A"	127	122	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.459	0.000
C2	-1.077	-0.155	0.000
C3	0.666	-1.462	0.000
C4	0.000	0.678	0.000
C5	1.145	-0.190	0.000
C6	-0.006	2.173	0.000
H7	-2.143	0.020	0.000
H8	1.136	-2.433	0.000
H9	2.186	0.104	0.000
H10	-1.027	2.565	0.000
H11	0.505	2.575	0.882
H12	0.505	2.575	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3604	1.3569	2.2467	2.2321	3.6968	2.0730	2.0701	3.2743	4.0388	4.2998	4.2998
C2	1.3604		2.1785	1.3621	2.2230	2.5630	1.0797	3.1762	3.2735	2.7209	3.2767	3.2767
C3	1.3569	2.1785		2.2411	1.3585	3.6965	3.1756	1.0794	2.1821	4.3682	4.1352	4.1352
C4	2.2467	1.3621	2.2411		1.4375	1.4950	2.2416	3.3124	2.2599	2.1484	2.1521	2.1521
C5	2.2321	2.2230	1.3585	1.4375		2.6293	3.2948	2.2429	1.0814	3.5089	2.9727	2.9727
C6	3.6968	2.5630	3.6965	1.4950	2.6293		3.0332	4.7460	3.0143	1.0934	1.0957	1.0957
H7	2.0730	1.0797	3.1756	2.2416	3.2948	3.0332		4.0949	4.3294	2.7789	3.7838	3.7838
H8	2.0701	3.1762	1.0794	3.3124	2.2429	4.7460	4.0949		2.7462	5.4464	5.1246	5.1246
H9	3.2743	3.2735	2.1821	2.2599	1.0814	3.0143	4.3294	2.7462		4.0471	3.1160	3.1160
H10	4.0388	2.7209	4.3682	2.1484	3.5089	1.0934	2.7789	5.4464	4.0471		1.7677	1.7677
H11	4.2998	3.2767	4.1352	2.1521	2.9727	1.0957	3.7838	5.1246	3.1160	1.7677		1.7637
H12	4.2998	3.2767	4.1352	2.1521	2.9727	1.0957	3.7838	5.1246	3.1160	1.7677	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.221	O1	C2	H7	115.849
O1	C3	C5	110.578	O1	C3	H8	115.892
C2	O1	C3	106.589	C2	C4	C5	105.096
C2	C4	C6	127.485	C3	C5	C4	106.516
C3	C5	H9	126.474	C4	C2	H7	132.930
C4	C5	H9	127.010	C4	C6	H10	111.249
C4	C6	H11	111.407	C4	C6	H12	111.407
C5	C3	H8	133.530	C5	C4	C6	127.419
H10	C6	H11	107.698	H10	C6	H12	107.698
H11	C6	H12	107.179

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

using model chemistry: B3PW91/6-31G**

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	-0.413
2	C	0.073
3	C	0.103
4	C	0.036
5	C	-0.187
6	C	-0.443
7	H	0.137
8	H	0.141
9	H	0.124
10	H	0.138
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.445	0.805	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	8.330	-0.138	0.000
y	-0.138	9.425	0.000
z	0.000	0.000	4.091

<r²>	143.315
(<r²>)^1/2	11.971

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

using model chemistry: B3PW91/6-31G**

States and conformations

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