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	hartrees
Energy at 0K	-269.005727
Energy at 298.15K	-269.012160
HF Energy	-269.005727
Nuclear repulsion energy	219.742440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3183	1.47
2	A'	3220	3174	1.74
3	A'	3192	3146	2.37
4	A'	3066	3022	16.51
5	A'	2979	2936	34.12
6	A'	1611	1588	1.73
7	A'	1509	1488	11.82
8	A'	1480	1459	6.27
9	A'	1398	1378	1.72
10	A'	1384	1364	3.03
11	A'	1261	1243	3.92
12	A'	1233	1216	1.96
13	A'	1184	1167	14.94
14	A'	1078	1063	11.99
15	A'	1035	1021	18.84
16	A'	991	977	4.51
17	A'	958	944	2.12
18	A'	863	851	20.26
19	A'	631	622	2.03
20	A'	308	303	0.96
21	A"	3035	2992	19.04
22	A"	1465	1444	6.30
23	A"	1039	1025	3.46
24	A"	797	786	5.74
25	A"	732	722	52.30
26	A"	677	668	2.04
27	A"	607	598	10.12
28	A"	604	596	2.01
29	A"	257	253	2.66
30	A"	122	120	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.692	-1.474	0.000
C2	-1.084	-0.159	0.000
C3	0.678	-1.468	0.000
C4	0.000	0.684	0.000
C5	1.153	-0.184	0.000
C6	-0.014	2.185	0.000
H7	-2.159	0.009	0.000
H8	1.150	-2.448	0.000
H9	2.199	0.120	0.000
H10	-1.045	2.575	0.000
H11	0.499	2.595	0.888
H12	0.499	2.595	-0.888

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3723	1.3698	2.2666	2.2514	3.7211	2.0860	2.0832	3.3021	4.0646	4.3324	4.3324
C2	1.3723		2.1943	1.3730	2.2365	2.5760	1.0882	3.1978	3.2949	2.7342	3.2985	3.2985
C3	1.3698	2.1943		2.2559	1.3688	3.7171	3.1979	1.0878	2.1993	4.3944	4.1628	4.1628
C4	2.2666	1.3730	2.2559		1.4429	1.5006	2.2618	3.3361	2.2705	2.1605	2.1659	2.1659
C5	2.2514	2.2365	1.3688	1.4429		2.6402	3.3171	2.2638	1.0900	3.5273	2.9901	2.9901
C6	3.7211	2.5760	3.7171	1.5006	2.6402		3.0548	4.7762	3.0268	1.1024	1.1049	1.1049
H7	2.0860	1.0882	3.1979	2.2618	3.3171	3.0548		4.1209	4.3596	2.7970	3.8132	3.8132
H8	2.0832	3.1978	1.0878	3.3361	2.2638	4.7762	4.1209		2.7742	5.4813	5.1619	5.1619
H9	3.3021	3.2949	2.1993	2.2705	1.0900	3.0268	4.3596	2.7742		4.0685	3.1316	3.1316
H10	4.0646	2.7342	4.3944	2.1605	3.5273	1.1024	2.7970	5.4813	4.0685		1.7814	1.7814
H11	4.3324	3.2985	4.1628	2.1659	2.9901	1.1049	3.8132	5.1619	3.1316	1.7814		1.7763
H12	4.3324	3.2985	4.1628	2.1659	2.9901	1.1049	3.8132	5.1619	3.1316	1.7814	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.305	O1	C2	H7	115.464
O1	C3	C5	110.584	O1	C3	H8	115.435
C2	O1	C3	106.297	C2	C4	C5	105.142
C2	C4	C6	127.340	C3	C5	C4	106.672
C3	C5	H9	126.505	C4	C2	H7	133.231
C4	C5	H9	126.823	C4	C6	H10	111.281
C4	C6	H11	111.559	C4	C6	H12	111.559
C5	C3	H8	133.981	C5	C4	C6	127.518
H10	C6	H11	107.611	H10	C6	H12	107.611
H11	C6	H12	106.992

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

using model chemistry: PBEPBE/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	-0.360
2	C	0.009
3	C	0.050
4	C	0.114
5	C	-0.210
6	C	-0.577
7	H	0.153
8	H	0.159
9	H	0.140
10	H	0.169
11	H	0.176
12	H	0.176

	x	y	z	Total
	0.396	0.756	0.000	0.853
CHELPG
AIM
ESP

	x	y	z
x	8.497	-0.199	0.000
y	-0.199	9.699	0.000
z	0.000	0.000	4.085

<r²>	145.033
(<r²>)^1/2	12.043

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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