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	hartrees
Energy at 0K	-46.588697
Energy at 298.15K	-46.595610
HF Energy	-46.588697
Nuclear repulsion energy	115.515606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3121	4.50
2	A'	3465	3111	6.65
3	A'	3433	3083	3.77
4	A'	3299	2963	45.70
5	A'	3224	2895	57.10
6	A'	1809	1624	0.28
7	A'	1694	1521	35.65
8	A'	1625	1459	4.52
9	A'	1557	1398	1.15
10	A'	1529	1373	2.74
11	A'	1376	1236	7.15
12	A'	1369	1229	3.98
13	A'	1306	1173	20.74
14	A'	1175	1055	13.32
15	A'	1142	1026	54.61
16	A'	1092	981	0.71
17	A'	1033	928	2.08
18	A'	943	846	27.80
19	A'	671	602	4.41
20	A'	324	291	0.92
21	A"	3284	2949	49.37
22	A"	1612	1448	5.64
23	A"	1154	1036	1.08
24	A"	1000	898	0.55
25	A"	904	812	86.29
26	A"	858	770	11.33
27	A"	656	589	0.11
28	A"	640	575	30.16
29	A"	275	247	4.37
30	A"	152	136	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.459	0.000
C2	-1.081	-0.156	0.000
C3	0.649	-1.479	0.000
C4	0.000	0.684	0.000
C5	1.159	-0.210	0.000
C6	0.008	2.202	0.000
H7	-2.142	0.026	0.000
H8	1.109	-2.452	0.000
H9	2.200	0.066	0.000
H10	-1.008	2.599	0.000
H11	0.522	2.591	0.882
H12	0.522	2.591	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3577	1.3497	2.2551	2.2409	3.7289	2.0690	2.0645	3.2779	4.0697	4.3214	4.3214
C2	1.3577		2.1778	1.3691	2.2413	2.5969	1.0758	3.1733	3.2890	2.7557	3.3001	3.3001
C3	1.3497	2.1778		2.2582	1.3677	3.7361	3.1700	1.0765	2.1898	4.4016	4.1660	4.1660
C4	2.2551	1.3691	2.2582		1.4643	1.5177	2.2404	3.3263	2.2854	2.1641	2.1645	2.1645
C5	2.2409	2.2413	1.3677	1.4643		2.6729	3.3094	2.2422	1.0769	3.5483	3.0049	3.0049
C6	3.7289	2.5969	3.7361	1.5177	2.6729		3.0582	4.7822	3.0609	1.0908	1.0923	1.0923
H7	2.0690	1.0758	3.1700	2.2404	3.3094	3.0582		4.0874	4.3420	2.8114	3.8010	3.8010
H8	2.0645	3.1733	1.0765	3.3263	2.2422	4.7822	4.0874		2.7442	5.4767	5.1527	5.1527
H9	3.2779	3.2890	2.1898	2.2854	1.0769	3.0609	4.3420	2.7442		4.0879	3.1574	3.1574
H10	4.0697	2.7557	4.4016	2.1641	3.5483	1.0908	2.8114	5.4767	4.0879		1.7660	1.7660
H11	4.3214	3.3001	4.1660	2.1645	3.0049	1.0923	3.8010	5.1527	3.1574	1.7660		1.7636
H12	4.3214	3.3001	4.1660	2.1645	3.0049	1.0923	3.8010	5.1527	3.1574	1.7660	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.580	O1	C2	H7	115.991
O1	C3	C5	111.097	O1	C3	H8	116.175
C2	O1	C3	107.098	C2	C4	C5	104.515
C2	C4	C6	128.126	C3	C5	C4	105.709
C3	C5	H9	126.803	C4	C2	H7	132.429
C4	C5	H9	127.487	C4	C6	H10	111.064
C4	C6	H11	111.004	C4	C6	H12	111.004
C5	C3	H8	132.728	C5	C4	C6	127.359
H10	C6	H11	107.981	H10	C6	H12	107.981
H11	C6	H12	107.661

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

using model chemistry: HF/CEP-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	-0.116
2	C	-0.437
3	C	-0.409
4	C	-0.055
5	C	-0.020
6	C	-0.167
7	H	0.279
8	H	0.257
9	H	0.319
10	H	0.128
11	H	0.110
12	H	0.110

	x	y	z	Total
	0.571	0.920	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	8.096	0.212	0.000
y	0.212	9.195	0.000
z	0.000	0.000	4.507

<r²>	118.872
(<r²>)^1/2	10.903

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

using model chemistry: HF/CEP-31G*

States and conformations

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