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	hartrees
Energy at 0K	-269.238994
Energy at 298.15K	-269.245601
HF Energy	-269.238994
Nuclear repulsion energy	221.244616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3166	1.46
2	A'	3300	3157	1.71
3	A'	3270	3129	2.23
4	A'	3141	3005	17.84
5	A'	3053	2921	33.26
6	A'	1669	1597	1.70
7	A'	1563	1495	14.52
8	A'	1523	1457	6.51
9	A'	1444	1382	2.26
10	A'	1427	1365	2.90
11	A'	1299	1243	4.64
12	A'	1277	1222	2.07
13	A'	1234	1180	16.47
14	A'	1114	1065	14.80
15	A'	1074	1027	22.56
16	A'	1022	978	4.47
17	A'	984	942	2.06
18	A'	892	853	22.35
19	A'	647	619	2.29
20	A'	317	303	0.99
21	A"	3113	2978	20.17
22	A"	1509	1443	6.49
23	A"	1074	1027	3.24
24	A"	847	810	2.46
25	A"	779	745	54.51
26	A"	727	695	4.24
27	A"	626	599	1.01
28	A"	624	597	16.02
29	A"	266	254	2.74
30	A"	127	122	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.460	0.000
C2	-1.077	-0.156	0.000
C3	0.666	-1.462	0.000
C4	0.000	0.678	0.000
C5	1.146	-0.190	0.000
C6	-0.007	2.174	0.000
H7	-2.143	0.017	0.000
H8	1.134	-2.435	0.000
H9	2.187	0.106	0.000
H10	-1.029	2.566	0.000
H11	0.504	2.578	0.883
H12	0.504	2.578	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3603	1.3570	2.2471	2.2323	3.6976	2.0715	2.0687	3.2755	4.0400	4.3020	4.3020
C2	1.3603		2.1781	1.3620	2.2227	2.5634	1.0803	3.1754	3.2738	2.7219	3.2785	3.2785
C3	1.3570	2.1781		2.2413	1.3585	3.6974	3.1749	1.0800	2.1833	4.3698	4.1377	4.1377
C4	2.2471	1.3620	2.2413		1.4378	1.4956	2.2431	3.3136	2.2604	2.1499	2.1540	2.1540
C5	2.2323	2.2227	1.3585	1.4378		2.6304	3.2955	2.2448	1.0822	3.5110	2.9753	2.9753
C6	3.6976	2.5634	3.6974	1.4956	2.6304		3.0360	4.7483	3.0151	1.0946	1.0969	1.0969
H7	2.0715	1.0803	3.1749	2.2431	3.2955	3.0360		4.0929	4.3308	2.7820	3.7875	3.7875
H8	2.0687	3.1754	1.0800	3.3136	2.2448	4.7483	4.0929		2.7501	5.4488	5.1286	5.1286
H9	3.2755	3.2738	2.1833	2.2604	1.0822	3.0151	4.3308	2.7501		4.0490	3.1179	3.1179
H10	4.0400	2.7219	4.3698	2.1499	3.5110	1.0946	2.7820	5.4488	4.0490		1.7691	1.7691
H11	4.3020	3.2785	4.1377	2.1540	2.9753	1.0969	3.7875	5.1286	3.1179	1.7691		1.7652
H12	4.3020	3.2785	4.1377	2.1540	2.9753	1.0969	3.7875	5.1286	3.1179	1.7691	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.263	O1	C2	H7	115.675
O1	C3	C5	110.587	O1	C3	H8	115.719
C2	O1	C3	106.565	C2	C4	C5	105.067
C2	C4	C6	127.484	C3	C5	C4	106.518
C3	C5	H9	126.527	C4	C2	H7	133.062
C4	C5	H9	126.955	C4	C6	H10	111.253
C4	C6	H11	111.451	C4	C6	H12	111.451
C5	C3	H8	133.694	C5	C4	C6	127.449
H10	C6	H11	107.661	H10	C6	H12	107.661
H11	C6	H12	107.153

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

using model chemistry: B3PW91/6-31G*

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	-0.401
2	C	0.014
3	C	0.056
4	C	0.082
5	C	-0.240
6	C	-0.588
7	H	0.178
8	H	0.183
9	H	0.167
10	H	0.179
11	H	0.185
12	H	0.185

	x	y	z	Total
	0.443	0.788	0.000	0.904
CHELPG
AIM
ESP

	x	y	z
x	8.253	-0.128	0.000
y	-0.128	9.345	0.000
z	0.000	0.000	4.033

<r²>	143.392
(<r²>)^1/2	11.975

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

using model chemistry: B3PW91/6-31G*

States and conformations

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