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	hartrees
Energy at 0K	-269.058284
Energy at 298.15K	-269.064940
HF Energy	-269.058284
Nuclear repulsion energy	221.648578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3167	0.78
2	A'	3307	3156	0.82
3	A'	3280	3130	1.50
4	A'	3156	3012	15.76
5	A'	3063	2923	30.99
6	A'	1681	1604	1.81
7	A'	1573	1501	14.99
8	A'	1510	1441	6.26
9	A'	1439	1374	6.03
10	A'	1424	1359	0.05
11	A'	1304	1245	5.11
12	A'	1275	1217	2.20
13	A'	1245	1188	15.78
14	A'	1118	1067	17.64
15	A'	1077	1028	19.73
16	A'	1020	973	5.24
17	A'	986	940	1.78
18	A'	897	856	22.36
19	A'	651	622	2.28
20	A'	317	303	0.99
21	A"	3129	2986	17.81
22	A"	1492	1424	6.33
23	A"	1065	1017	3.24
24	A"	858	819	1.13
25	A"	789	753	52.84
26	A"	738	704	4.72
27	A"	631	602	3.28
28	A"	627	599	14.59
29	A"	267	255	2.78
30	A"	132	126	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.689	-1.456	0.000
C2	-1.075	-0.155	0.000
C3	0.665	-1.459	0.000
C4	0.000	0.677	0.000
C5	1.144	-0.190	0.000
C6	-0.007	2.169	0.000
H7	-2.140	0.021	0.000
H8	1.135	-2.430	0.000
H9	2.184	0.105	0.000
H10	-1.028	2.560	0.000
H11	0.503	2.572	0.882
H12	0.503	2.572	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3571	1.3535	2.2421	2.2280	3.6893	2.0711	2.0674	3.2699	4.0305	4.2923	4.2923
C2	1.3571		2.1742	1.3601	2.2199	2.5585	1.0795	3.1717	3.2701	2.7156	3.2721	3.2721
C3	1.3535	2.1742		2.2373	1.3568	3.6902	3.1715	1.0791	2.1806	4.3609	4.1292	4.1292
C4	2.2421	1.3601	2.2373		1.4356	1.4922	2.2388	3.3083	2.2581	2.1451	2.1493	2.1493
C5	2.2280	2.2199	1.3568	1.4356		2.6254	3.2913	2.2405	1.0811	3.5044	2.9689	2.9689
C6	3.6893	2.5585	3.6902	1.4922	2.6254		3.0275	4.7395	3.0111	1.0931	1.0953	1.0953
H7	2.0711	1.0795	3.1715	2.2388	3.2913	3.0275		4.0909	4.3255	2.7717	3.7779	3.7779
H8	2.0674	3.1717	1.0791	3.3083	2.2405	4.7395	4.0909		2.7438	5.4388	5.1183	5.1183
H9	3.2699	3.2701	2.1806	2.2581	1.0811	3.0111	4.3255	2.7438		4.0434	3.1128	3.1128
H10	4.0305	2.7156	4.3609	2.1451	3.5044	1.0931	2.7717	5.4388	4.0434		1.7673	1.7673
H11	4.2923	3.2721	4.1292	2.1493	2.9689	1.0953	3.7779	5.1183	3.1128	1.7673		1.7630
H12	4.2923	3.2721	4.1292	2.1493	2.9689	1.0953	3.7779	5.1183	3.1128	1.7673	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.204	O1	C2	H7	115.952
O1	C3	C5	110.587	O1	C3	H8	115.941
C2	O1	C3	106.661	C2	C4	C5	105.090
C2	C4	C6	127.467	C3	C5	C4	106.458
C3	C5	H9	126.513	C4	C2	H7	132.843
C4	C5	H9	127.029	C4	C6	H10	111.205
C4	C6	H11	111.405	C4	C6	H12	111.405
C5	C3	H8	133.472	C5	C4	C6	127.443
H10	C6	H11	107.719	H10	C6	H12	107.719
H11	C6	H12	107.186

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

using model chemistry: HSEh1PBE/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	-0.415
2	C	0.076
3	C	0.104
4	C	0.025
5	C	-0.188
6	C	-0.441
7	H	0.138
8	H	0.142
9	H	0.126
10	H	0.138
11	H	0.147
12	H	0.147

	x	y	z	Total
	0.441	0.791	0.000	0.906
CHELPG
AIM
ESP

	x	y	z
x	8.294	-0.128	0.000
y	-0.128	9.376	0.000
z	0.000	0.000	4.084

<r²>	142.955
(<r²>)^1/2	11.956

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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