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	hartrees
Energy at 0K	-267.786642
Energy at 298.15K	-267.793196
HF Energy	-267.786642
Nuclear repulsion energy	220.106429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3207	0.02
2	A'	3261	3195	0.32
3	A'	3221	3155	0.83
4	A'	3085	3023	10.68
5	A'	2984	2923	25.06
6	A'	1639	1605	4.55
7	A'	1518	1488	7.64
8	A'	1478	1448	10.92
9	A'	1411	1383	16.74
10	A'	1398	1370	0.11
11	A'	1269	1243	0.07
12	A'	1224	1200	1.71
13	A'	1179	1155	17.22
14	A'	1079	1057	9.27
15	A'	1031	1010	13.12
16	A'	1007	987	10.51
17	A'	974	954	1.89
18	A'	876	858	26.30
19	A'	648	635	1.77
20	A'	315	309	1.06
21	A"	3055	2993	12.73
22	A"	1465	1435	12.52
23	A"	1058	1036	9.97
24	A"	848	831	2.22
25	A"	761	745	67.20
26	A"	723	709	7.30
27	A"	620	607	0.01
28	A"	616	604	25.62
29	A"	266	261	3.17
30	A"	118	116	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.704	-1.462	0.000
C2	-1.097	-0.136	0.000
C3	0.678	-1.471	0.000
C4	0.000	0.681	0.000
C5	1.144	-0.190	0.000
C6	0.011	2.163	0.000
H7	-2.167	0.046	0.000
H8	1.145	-2.450	0.000
H9	2.187	0.121	0.000
H10	-1.012	2.573	0.000
H11	0.531	2.567	0.888
H12	0.531	2.567	-0.888

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3830	1.3813	2.2561	2.2432	3.6949	2.1010	2.0961	3.2960	4.0474	4.3066	4.3066
C2	1.3830		2.2200	1.3677	2.2408	2.5520	1.0855	3.2215	3.2934	2.7109	3.2778	3.2778
C3	1.3813	2.2200		2.2564	1.3633	3.6943	3.2233	1.0849	2.1941	4.3831	4.1369	4.1369
C4	2.2561	1.3677	2.2564		1.4376	1.4815	2.2579	3.3340	2.2573	2.1459	2.1507	2.1507
C5	2.2432	2.2408	1.3633	1.4376		2.6110	3.3187	2.2601	1.0886	3.5048	2.9603	2.9603
C6	3.6949	2.5520	3.6943	1.4815	2.6110		3.0372	4.7501	2.9833	1.1028	1.1054	1.1054
H7	2.1010	1.0855	3.2233	2.2579	3.3187	3.0372		4.1468	4.3541	2.7786	3.7975	3.7975
H8	2.0961	3.2215	1.0849	3.3340	2.2601	4.7501	4.1468		2.7744	5.4670	5.1317	5.1317
H9	3.2960	3.2934	2.1941	2.2573	1.0886	2.9833	4.3541	2.7744		4.0307	3.0839	3.0839
H10	4.0474	2.7109	4.3831	2.1459	3.5048	1.1028	2.7786	5.4670	4.0307		1.7805	1.7805
H11	4.3066	3.2778	4.1369	2.1507	2.9603	1.1054	3.7975	5.1317	3.0839	1.7805		1.7759
H12	4.3066	3.2778	4.1369	2.1507	2.9603	1.1054	3.7975	5.1317	3.0839	1.7805	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.208	O1	C2	H7	116.153
O1	C3	C5	109.635	O1	C3	H8	115.889
C2	O1	C3	106.859	C2	C4	C5	105.996
C2	C4	C6	127.140	C3	C5	C4	107.302
C3	C5	H9	126.612	C4	C2	H7	133.638
C4	C5	H9	126.086	C4	C6	H10	111.422
C4	C6	H11	111.660	C4	C6	H12	111.660
C5	C3	H8	134.475	C5	C4	C6	126.865
H10	C6	H11	107.476	H10	C6	H12	107.476
H11	C6	H12	106.894

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

using model chemistry: LSDA/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	-0.423
2	C	0.017
3	C	0.009
4	C	0.040
5	C	-0.151
6	C	-0.585
7	H	0.187
8	H	0.191
9	H	0.165
10	H	0.176
11	H	0.187
12	H	0.187

	x	y	z	Total
	0.663	1.158	0.000	1.334
CHELPG
AIM
ESP

	x	y	z
x	8.338	-0.178	0.000
y	-0.178	9.381	0.000
z	0.000	0.000	3.841

<r²>	144.227
(<r²>)^1/2	12.009

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

using model chemistry: LSDA/6-31G

States and conformations

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