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	hartrees
Energy at 0K	-269.121008
Energy at 298.15K	-269.127706
HF Energy	-269.121008
Nuclear repulsion energy	222.247275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3162	0.41
2	A'	3280	3152	0.54
3	A'	3256	3129	1.20
4	A'	3130	3008	15.49
5	A'	3045	2926	29.75
6	A'	1665	1600	2.15
7	A'	1558	1497	13.89
8	A'	1493	1435	7.69
9	A'	1425	1369	6.70
10	A'	1410	1355	0.19
11	A'	1297	1246	4.43
12	A'	1270	1220	2.18
13	A'	1228	1180	15.73
14	A'	1109	1066	19.21
15	A'	1070	1029	17.25
16	A'	1017	977	6.81
17	A'	981	943	1.57
18	A'	896	862	22.86
19	A'	650	625	2.17
20	A'	317	305	0.96
21	A"	3102	2981	14.96
22	A"	1476	1419	6.96
23	A"	1061	1020	2.07
24	A"	873	839	0.25
25	A"	799	768	57.48
26	A"	746	717	9.31
27	A"	634	609	0.35
28	A"	628	604	22.09
29	A"	268	257	3.47
30	A"	134	128	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.696	-1.451	0.000
C2	-1.073	-0.150	0.000
C3	0.653	-1.457	0.000
C4	0.000	0.676	0.000
C5	1.142	-0.197	0.000
C6	0.006	2.166	0.000
H7	-2.135	0.034	0.000
H8	1.122	-2.427	0.000
H9	2.181	0.092	0.000
H10	-1.010	2.560	0.000
H11	0.520	2.557	0.881
H12	0.520	2.557	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3545	1.3487	2.2380	2.2247	3.6840	2.0676	2.0632	3.2644	4.0236	4.2801	4.2801
C2	1.3545		2.1644	1.3538	2.2146	2.5544	1.0778	3.1623	3.2622	2.7110	3.2620	3.2620
C3	1.3487	2.1644		2.2306	1.3516	3.6794	3.1610	1.0775	2.1758	4.3477	4.1116	4.1116
C4	2.2380	1.3538	2.2306		1.4369	1.4893	2.2290	3.2995	2.2574	2.1379	2.1412	2.1412
C5	2.2247	2.2146	1.3516	1.4369		2.6207	3.2842	2.2302	1.0785	3.4972	2.9572	2.9572
C6	3.6840	2.5544	3.6794	1.4893	2.6207		3.0209	4.7258	3.0042	1.0905	1.0923	1.0923
H7	2.0676	1.0778	3.1610	2.2290	3.2842	3.0209		4.0818	4.3155	2.7652	3.7668	3.7668
H8	2.0632	3.1623	1.0775	3.2995	2.2302	4.7258	4.0818		2.7325	5.4237	5.0968	5.0968
H9	3.2644	3.2622	2.1758	2.2574	1.0785	3.0042	4.3155	2.7325		4.0338	3.0998	3.0998
H10	4.0236	2.7110	4.3477	2.1379	3.4972	1.0905	2.7652	5.4237	4.0338		1.7656	1.7656
H11	4.2801	3.2620	4.1116	2.1412	2.9572	1.0923	3.7668	5.0968	3.0998	1.7656		1.7616
H12	4.2801	3.2620	4.1116	2.1412	2.9572	1.0923	3.7668	5.0968	3.0998	1.7656	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.454	O1	C2	H7	115.977
O1	C3	C5	110.953	O1	C3	H8	116.061
C2	O1	C3	106.394	C2	C4	C5	105.000
C2	C4	C6	127.848	C3	C5	C4	106.200
C3	C5	H9	126.739	C4	C2	H7	132.569
C4	C5	H9	127.061	C4	C6	H10	110.985
C4	C6	H11	111.138	C4	C6	H12	111.138
C5	C3	H8	132.986	C5	C4	C6	127.152
H10	C6	H11	107.970	H10	C6	H12	107.970
H11	C6	H12	107.485

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.139
2	C	-0.080
3	C	-0.012
4	C	0.048
5	C	-0.224
6	C	-0.294
7	H	0.132
8	H	0.137
9	H	0.119
10	H	0.099
11	H	0.107
12	H	0.107

	x	y	z	Total
	0.406	0.776	0.000	0.876
CHELPG
AIM
ESP

	x	y	z
x	9.078	-0.176	0.000
y	-0.176	10.325	0.000
z	0.000	0.000	5.461

<r²>	142.631
(<r²>)^1/2	11.943

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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