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	hartrees
Energy at 0K	-269.298968
Energy at 298.15K	-269.305578
HF Energy	-269.298968
Nuclear repulsion energy	218.140006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3205	0.61
2	A'	3322	3193	0.55
3	A'	3277	3151	2.21
4	A'	3138	3017	26.22
5	A'	3039	2922	37.51
6	A'	1638	1575	3.15
7	A'	1522	1463	15.77
8	A'	1514	1455	6.08
9	A'	1452	1396	9.14
10	A'	1404	1349	6.15
11	A'	1279	1229	0.42
12	A'	1264	1215	1.43
13	A'	1175	1129	18.89
14	A'	1068	1027	6.85
15	A'	1024	985	16.05
16	A'	1014	975	22.33
17	A'	979	941	2.35
18	A'	874	840	26.98
19	A'	640	615	2.34
20	A'	319	307	1.26
21	A"	3111	2991	29.18
22	A"	1514	1456	13.22
23	A"	1084	1042	8.47
24	A"	904	869	2.83
25	A"	804	773	97.34
26	A"	759	730	13.56
27	A"	635	611	7.86
28	A"	601	578	21.50
29	A"	268	257	3.72
30	A"	123	118	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.718	-1.479	0.000
C2	-1.106	-0.132	0.000
C3	0.679	-1.489	0.000
C4	0.000	0.687	0.000
C5	1.154	-0.199	0.000
C6	0.021	2.194	0.000
H7	-2.169	0.050	0.000
H8	1.143	-2.462	0.000
H9	2.192	0.100	0.000
H10	-0.994	2.607	0.000
H11	0.542	2.584	0.885
H12	0.542	2.584	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4022	1.3964	2.2819	2.2669	3.7461	2.1080	2.1046	3.3108	4.0954	4.3446	4.3446
C2	1.4022		2.2427	1.3764	2.2609	2.5842	1.0782	3.2391	3.3068	2.7411	3.2975	3.2975
C3	1.3964	2.2427		2.2799	1.3747	3.7411	3.2371	1.0781	2.1949	4.4247	4.1704	4.1704
C4	2.2819	1.3764	2.2799		1.4548	1.5066	2.2609	3.3504	2.2696	2.1619	2.1619	2.1619
C5	2.2669	2.2609	1.3747	1.4548		2.6473	3.3320	2.2630	1.0811	3.5337	2.9837	2.9837
C6	3.7461	2.5842	3.7411	1.5066	2.6473		3.0649	4.7891	3.0160	1.0960	1.0982	1.0982
H7	2.1080	1.0782	3.2371	2.2609	3.3320	3.0649		4.1570	4.3618	2.8146	3.8150	3.8150
H8	2.1046	3.2391	1.0781	3.3504	2.2630	4.7891	4.1570		2.7690	5.5013	5.1582	5.1582
H9	3.3108	3.3068	2.1949	2.2696	1.0811	3.0160	4.3618	2.7690		4.0541	3.1105	3.1105
H10	4.0954	2.7411	4.4247	2.1619	3.5337	1.0960	2.8146	5.5013	4.0541		1.7724	1.7724
H11	4.3446	3.2975	4.1704	2.1619	2.9837	1.0982	3.8150	5.1582	3.1105	1.7724		1.7694
H12	4.3446	3.2975	4.1704	2.1619	2.9837	1.0982	3.8150	5.1582	3.1105	1.7724	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.413	O1	C2	H7	115.780
O1	C3	C5	109.782	O1	C3	H8	115.939
C2	O1	C3	106.520	C2	C4	C5	105.954
C2	C4	C6	127.314	C3	C5	C4	107.331
C3	C5	H9	126.291	C4	C2	H7	133.807
C4	C5	H9	126.378	C4	C6	H10	111.363
C4	C6	H11	111.224	C4	C6	H12	111.224
C5	C3	H8	134.279	C5	C4	C6	126.732
H10	C6	H11	107.753	H10	C6	H12	107.753
H11	C6	H12	107.335

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

using model chemistry: B3LYP/SDD

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	-0.244
2	C	-0.286
3	C	-0.133
4	C	0.349
5	C	-0.372
6	C	-0.731
7	H	0.265
8	H	0.255
9	H	0.256
10	H	0.210
11	H	0.216
12	H	0.216

	x	y	z	Total
	0.798	1.335	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	8.303	-0.054	0.000
y	-0.054	9.303	0.000
z	0.000	0.000	4.237

<r²>	146.905
(<r²>)^1/2	12.120

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

using model chemistry: B3LYP/SDD

States and conformations

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