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	hartrees
Energy at 0K	-267.526209
Energy at 298.15K	-267.532670
HF Energy	-267.526209
Nuclear repulsion energy	217.597941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3222	0.41
2	A'	3241	3211	0.05
3	A'	3207	3177	0.89
4	A'	3063	3035	12.18
5	A'	2980	2953	23.43
6	A'	1578	1564	3.55
7	A'	1508	1494	8.74
8	A'	1466	1452	4.48
9	A'	1416	1403	3.10
10	A'	1345	1333	8.67
11	A'	1239	1228	0.51
12	A'	1215	1204	0.59
13	A'	1132	1122	13.34
14	A'	1035	1025	8.29
15	A'	1010	1001	3.03
16	A'	994	985	10.25
17	A'	957	948	1.34
18	A'	853	845	26.16
19	A'	624	618	1.81
20	A'	311	309	1.09
21	A"	3035	3008	15.65
22	A"	1507	1493	8.28
23	A"	1065	1055	7.94
24	A"	838	830	0.34
25	A"	756	750	78.42
26	A"	710	703	6.88
27	A"	606	600	1.12
28	A"	597	591	19.98
29	A"	253	251	4.01
30	A"	112	111	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.727	-1.487	0.000
C2	-1.108	-0.127	0.000
C3	0.682	-1.485	0.000
C4	0.000	0.687	0.000
C5	1.155	-0.199	0.000
C6	0.027	2.193	0.000
H7	-2.174	0.066	0.000
H8	1.152	-2.462	0.000
H9	2.197	0.109	0.000
H10	-0.997	2.604	0.000
H11	0.552	2.578	0.893
H12	0.552	2.578	-0.893

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4122	1.4097	2.2925	2.2812	3.7564	2.1222	2.1172	3.3316	4.0996	4.3536	4.3536
C2	1.4122		2.2474	1.3747	2.2643	2.5825	1.0837	3.2494	3.3134	2.7330	3.2965	3.2965
C3	1.4097	2.2474		2.2774	1.3711	3.7367	3.2506	1.0833	2.1994	4.4209	4.1623	4.1623
C4	2.2925	1.3747	2.2774		1.4559	1.5062	2.2615	3.3530	2.2719	2.1605	2.1625	2.1625
C5	2.2812	2.2643	1.3711	1.4559		2.6447	3.3402	2.2631	1.0863	3.5337	2.9782	2.9782
C6	3.7564	2.5825	3.7367	1.5062	2.6447		3.0612	4.7889	3.0090	1.1030	1.1054	1.1054
H7	2.1222	1.0837	3.2506	2.2615	3.3402	3.0612		4.1775	4.3717	2.7981	3.8133	3.8133
H8	2.1172	3.2494	1.0833	3.3530	2.2631	4.7889	4.1775		2.7751	5.5026	5.1530	5.1530
H9	3.3316	3.3134	2.1994	2.2719	1.0863	3.0090	4.3717	2.7751		4.0530	3.0981	3.0981
H10	4.0996	2.7330	4.4209	2.1605	3.5337	1.1030	2.7981	5.5026	4.0530		1.7883	1.7883
H11	4.3536	3.2965	4.1623	2.1625	2.9782	1.1054	3.8133	5.1530	3.0981	1.7883		1.7868
H12	4.3536	3.2965	4.1623	2.1625	2.9782	1.1054	3.8133	5.1530	3.0981	1.7883	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.677	O1	C2	H7	115.854
O1	C3	C5	110.232	O1	C3	H8	115.645
C2	O1	C3	105.580	C2	C4	C5	106.214
C2	C4	C6	127.323	C3	C5	C4	107.297
C3	C5	H9	126.637	C4	C2	H7	133.469
C4	C5	H9	126.066	C4	C6	H10	110.850
C4	C6	H11	110.866	C4	C6	H12	110.866
C5	C3	H8	134.123	C5	C4	C6	126.463
H10	C6	H11	108.146	H10	C6	H12	108.146
H11	C6	H12	107.847

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

using model chemistry: PBEPBE/3-21G

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	-0.428
2	C	0.045
3	C	0.032
4	C	-0.036
5	C	-0.244
6	C	-0.674
7	H	0.222
8	H	0.226
9	H	0.194
10	H	0.215
11	H	0.225
12	H	0.225

	x	y	z	Total
	0.527	0.964	0.000	1.098
CHELPG
AIM
ESP

	x	y	z
x	8.000	-0.203	0.000
y	-0.203	9.097	0.000
z	0.000	0.000	3.329

<r²>	146.989
(<r²>)^1/2	12.124

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

using model chemistry: PBEPBE/3-21G

States and conformations

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