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	hartrees
Energy at 0K	-269.243643
Energy at 298.15K	-269.250267
HF Energy	-269.243643
Nuclear repulsion energy	222.051658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3130	0.89
2	A'	3278	3122	0.46
3	A'	3259	3104	0.15
4	A'	3142	2993	12.79
5	A'	3054	2909	23.71
6	A'	1685	1605	2.22
7	A'	1575	1500	15.35
8	A'	1501	1430	5.97
9	A'	1428	1360	6.02
10	A'	1415	1347	0.01
11	A'	1304	1242	7.41
12	A'	1270	1209	3.94
13	A'	1256	1197	15.98
14	A'	1121	1067	19.19
15	A'	1075	1024	15.61
16	A'	1019	970	6.35
17	A'	978	931	1.24
18	A'	899	857	22.32
19	A'	650	619	2.23
20	A'	307	292	0.92
21	A"	3123	2974	12.72
22	A"	1483	1412	5.33
23	A"	1063	1012	2.02
24	A"	868	827	2.22
25	A"	819	780	35.86
26	A"	765	729	12.95
27	A"	634	604	6.72
28	A"	632	602	11.92
29	A"	263	251	2.71
30	A"	101	96	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.690	-1.450	0.000
C2	-1.072	-0.153	0.000
C3	0.659	-1.458	0.000
C4	0.000	0.675	0.000
C5	1.144	-0.196	0.000
C6	-0.004	2.169	0.000
H7	-2.135	0.026	0.000
H8	1.122	-2.431	0.000
H9	2.183	0.095	0.000
H10	-1.025	2.557	0.000
H11	0.507	2.567	0.881
H12	0.507	2.567	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3527	1.3488	2.2343	2.2222	3.6839	2.0662	2.0605	3.2620	4.0212	4.2832	4.2832
C2	1.3527		2.1685	1.3547	2.2172	2.5560	1.0777	3.1634	3.2648	2.7102	3.2661	3.2661
C3	1.3488	2.1685		2.2328	1.3528	3.6877	3.1641	1.0773	2.1762	4.3541	4.1233	4.1233
C4	2.2343	1.3547	2.2328		1.4379	1.4943	2.2315	3.3024	2.2586	2.1430	2.1477	2.1477
C5	2.2222	2.2172	1.3528	1.4379		2.6290	3.2871	2.2353	1.0785	3.5047	2.9688	2.9688
C6	3.6839	2.5560	3.6877	1.4943	2.6290		3.0222	4.7360	3.0141	1.0919	1.0935	1.0935
H7	2.0662	1.0777	3.1641	2.2315	3.2871	3.0222		4.0804	4.3186	2.7636	3.7699	3.7699
H8	2.0605	3.1634	1.0773	3.3024	2.2353	4.7360	4.0804		2.7396	5.4304	5.1119	5.1119
H9	3.2620	3.2648	2.1762	2.2586	1.0785	3.0141	4.3186	2.7396		4.0435	3.1135	3.1135
H10	4.0212	2.7102	4.3541	2.1430	3.5047	1.0919	2.7636	5.4304	4.0435		1.7673	1.7673
H11	4.2832	3.2661	4.1233	2.1477	2.9688	1.0935	3.7699	5.1119	3.1135	1.7673		1.7625
H12	4.2832	3.2661	4.1233	2.1477	2.9688	1.0935	3.7699	5.1119	3.1135	1.7673	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.230	O1	C2	H7	115.995
O1	C3	C5	110.684	O1	C3	H8	115.824
C2	O1	C3	106.775	C2	C4	C5	105.077
C2	C4	C6	127.505	C3	C5	C4	106.234
C3	C5	H9	126.674	C4	C2	H7	132.775
C4	C5	H9	127.092	C4	C6	H10	110.954
C4	C6	H11	111.238	C4	C6	H12	111.238
C5	C3	H8	133.493	C5	C4	C6	127.418
H10	C6	H11	107.930	H10	C6	H12	107.930
H11	C6	H12	107.386

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.219
2	C	-0.054
3	C	0.036
4	C	0.160
5	C	-0.299
6	C	-0.504
7	H	0.156
8	H	0.158
9	H	0.136
10	H	0.138
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.394	0.696	0.000	0.800
CHELPG
AIM
ESP

	x	y	z
x	8.428	-0.143	0.000
y	-0.143	9.521	0.000
z	0.000	0.000	4.530

<r²>	142.658
(<r²>)^1/2	11.944

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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