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	hartrees
Energy at 0K	-269.027235
Energy at 298.15K	-269.033871
HF Energy	-269.027235
Nuclear repulsion energy	221.624818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3159	1.04
2	A'	3315	3150	1.14
3	A'	3286	3123	1.62
4	A'	3158	3001	15.90
5	A'	3068	2916	30.60
6	A'	1685	1601	1.76
7	A'	1577	1498	15.15
8	A'	1526	1450	6.79
9	A'	1449	1377	4.80
10	A'	1436	1365	1.17
11	A'	1309	1244	5.06
12	A'	1280	1217	2.10
13	A'	1252	1189	16.48
14	A'	1123	1067	17.22
15	A'	1082	1028	20.56
16	A'	1026	975	4.77
17	A'	989	940	2.05
18	A'	897	853	22.26
19	A'	652	620	2.32
20	A'	317	301	0.99
21	A"	3132	2976	17.69
22	A"	1510	1435	6.89
23	A"	1076	1022	3.32
24	A"	854	811	1.89
25	A"	787	748	54.63
26	A"	736	699	4.83
27	A"	631	600	5.18
28	A"	628	597	12.66
29	A"	267	254	2.88
30	A"	129	123	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.688	-1.457	0.000
C2	-1.074	-0.156	0.000
C3	0.665	-1.459	0.000
C4	0.000	0.677	0.000
C5	1.145	-0.190	0.000
C6	-0.009	2.170	0.000
H7	-2.141	0.017	0.000
H8	1.133	-2.432	0.000
H9	2.185	0.106	0.000
H10	-1.031	2.560	0.000
H11	0.501	2.574	0.882
H12	0.501	2.574	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3564	1.3530	2.2423	2.2280	3.6902	2.0691	2.0657	3.2709	4.0314	4.2942	4.2942
C2	1.3564		2.1728	1.3601	2.2193	2.5592	1.0803	3.1702	3.2704	2.7169	3.2738	3.2738
C3	1.3530	2.1728		2.2374	1.3567	3.6913	3.1699	1.0798	2.1817	4.3623	4.1315	4.1315
C4	2.2423	1.3601	2.2374		1.4360	1.4930	2.2403	3.3094	2.2590	2.1467	2.1511	2.1511
C5	2.2280	2.2193	1.3567	1.4360		2.6270	3.2918	2.2423	1.0819	3.5067	2.9717	2.9717
C6	3.6902	2.5592	3.6913	1.4930	2.6270		3.0303	4.7420	3.0131	1.0943	1.0964	1.0964
H7	2.0691	1.0803	3.1699	2.2403	3.2918	3.0303		4.0881	4.3270	2.7746	3.7814	3.7814
H8	2.0657	3.1702	1.0798	3.3094	2.2423	4.7420	4.0881		2.7474	5.4411	5.1223	5.1223
H9	3.2709	3.2704	2.1817	2.2590	1.0819	3.0131	4.3270	2.7474		4.0463	3.1156	3.1156
H10	4.0314	2.7169	4.3623	2.1467	3.5067	1.0943	2.7746	5.4411	4.0463		1.7688	1.7688
H11	4.2942	3.2738	4.1315	2.1511	2.9717	1.0964	3.7814	5.1223	3.1156	1.7688		1.7648
H12	4.2942	3.2738	4.1315	2.1511	2.9717	1.0964	3.7814	5.1223	3.1156	1.7688	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.272	O1	C2	H7	115.774
O1	C3	C5	110.617	O1	C3	H8	115.771
C2	O1	C3	106.637	C2	C4	C5	105.033
C2	C4	C6	127.474	C3	C5	C4	106.441
C3	C5	H9	126.555	C4	C2	H7	132.953
C4	C5	H9	127.004	C4	C6	H10	111.204
C4	C6	H11	111.427	C4	C6	H12	111.427
C5	C3	H8	133.612	C5	C4	C6	127.493
H10	C6	H11	107.695	H10	C6	H12	107.695
H11	C6	H12	107.189

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

using model chemistry: PBE1PBE/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	-0.404
2	C	0.017
3	C	0.055
4	C	0.064
5	C	-0.246
6	C	-0.594
7	H	0.183
8	H	0.188
9	H	0.174
10	H	0.184
11	H	0.190
12	H	0.190

	x	y	z	Total
	0.436	0.772	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	8.200	-0.116	0.000
y	-0.116	9.279	0.000
z	0.000	0.000	4.026

<r²>	143.018
(<r²>)^1/2	11.959

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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