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	hartrees
Energy at 0K	-269.027235
Energy at 298.15K	-269.033891
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	3169	1.04
2	A'	3315	3159	1.14
3	A'	3286	3132	1.62
4	A'	3158	3010	15.90
5	A'	3068	2924	30.60
6	A'	1685	1606	1.76
7	A'	1577	1503	15.15
8	A'	1526	1455	6.79
9	A'	1449	1381	4.80
10	A'	1436	1369	1.17
11	A'	1309	1248	5.06
12	A'	1280	1220	2.10
13	A'	1252	1193	16.48
14	A'	1123	1070	17.22
15	A'	1082	1031	20.56
16	A'	1026	978	4.77
17	A'	989	943	2.05
18	A'	897	855	22.26
19	A'	652	621	2.32
20	A'	317	302	0.99
21	A"	3132	2985	17.69
22	A"	1510	1440	6.89
23	A"	1076	1025	3.32
24	A"	854	814	1.89
25	A"	787	750	54.63
26	A"	736	701	4.83
27	A"	631	601	5.18
28	A"	628	598	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)