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	hartrees
Energy at 0K	-269.334374
Energy at 298.15K	-269.341050
HF Energy	-269.334374
Nuclear repulsion energy	221.949434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3154	0.48
2	A'	3270	3145	0.65
3	A'	3245	3121	1.43
4	A'	3117	2998	16.39
5	A'	3034	2918	31.49
6	A'	1651	1588	2.03
7	A'	1545	1486	13.39
8	A'	1492	1435	7.48
9	A'	1417	1363	5.05
10	A'	1407	1353	0.71
11	A'	1288	1239	4.20
12	A'	1268	1219	2.10
13	A'	1210	1164	15.77
14	A'	1100	1058	16.58
15	A'	1063	1022	19.88
16	A'	1014	975	6.45
17	A'	977	940	1.64
18	A'	892	858	23.01
19	A'	646	621	2.12
20	A'	317	305	0.96
21	A"	3088	2969	16.09
22	A"	1477	1420	6.55
23	A"	1060	1019	1.94
24	A"	869	835	0.44
25	A"	793	762	57.96
26	A"	739	711	8.74
27	A"	631	607	0.02
28	A"	625	601	21.96
29	A"	266	256	3.39
30	A"	133	128	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.692	-1.454	0.000
C2	-1.075	-0.151	0.000
C3	0.661	-1.458	0.000
C4	0.000	0.676	0.000
C5	1.141	-0.193	0.000
C6	-0.001	2.167	0.000
H7	-2.137	0.028	0.000
H8	1.131	-2.427	0.000
H9	2.179	0.097	0.000
H10	-1.018	2.561	0.000
H11	0.511	2.565	0.880
H12	0.511	2.565	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3582	1.3533	2.2397	2.2245	3.6861	2.0701	2.0665	3.2632	4.0278	4.2861	4.2861
C2	1.3582		2.1734	1.3562	2.2159	2.5543	1.0769	3.1697	3.2634	2.7121	3.2654	3.2654
C3	1.3533	2.1734		2.2345	1.3529	3.6850	3.1686	1.0765	2.1731	4.3555	4.1207	4.1207
C4	2.2397	1.3562	2.2345		1.4340	1.4907	2.2327	3.3027	2.2547	2.1417	2.1451	2.1451
C5	2.2245	2.2159	1.3529	1.4340		2.6214	3.2848	2.2338	1.0783	3.4986	2.9622	2.9622
C6	3.6861	2.5543	3.6850	1.4907	2.6214		3.0222	4.7311	3.0061	1.0903	1.0927	1.0927
H7	2.0701	1.0769	3.1686	2.2327	3.2848	3.0222		4.0875	4.3164	2.7684	3.7704	3.7704
H8	2.0665	3.1697	1.0765	3.3027	2.2338	4.7311	4.0875		2.7328	5.4307	5.1062	5.1062
H9	3.2632	3.2634	2.1731	2.2547	1.0783	3.0061	4.3164	2.7328		4.0359	3.1057	3.1057
H10	4.0278	2.7121	4.3555	2.1417	3.4986	1.0903	2.7684	5.4307	4.0359		1.7636	1.7636
H11	4.2861	3.2654	4.1207	2.1451	2.9622	1.0927	3.7704	5.1062	3.1057	1.7636		1.7590
H12	4.2861	3.2654	4.1207	2.1451	2.9622	1.0927	3.7704	5.1062	3.1057	1.7636	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.197	O1	C2	H7	115.962
O1	C3	C5	110.565	O1	C3	H8	116.057
C2	O1	C3	106.555	C2	C4	C5	105.121
C2	C4	C6	127.534	C3	C5	C4	106.562
C3	C5	H9	126.349	C4	C2	H7	132.841
C4	C5	H9	127.088	C4	C6	H10	111.216
C4	C6	H11	111.337	C4	C6	H12	111.337
C5	C3	H8	133.378	C5	C4	C6	127.346
H10	C6	H11	107.778	H10	C6	H12	107.778
H11	C6	H12	107.202

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

using model chemistry: B3PW91/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	-0.149
2	C	-0.061
3	C	0.006
4	C	0.044
5	C	-0.212
6	C	-0.264
7	H	0.121
8	H	0.124
9	H	0.108
10	H	0.089
11	H	0.097
12	H	0.097

	x	y	z	Total
	0.414	0.797	0.000	0.897
CHELPG
AIM
ESP

	x	y	z
x	9.108	-0.182	0.000
y	-0.182	10.372	0.000
z	0.000	0.000	5.470

<r²>	142.914
(<r²>)^1/2	11.955

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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