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	hartrees
Energy at 0K	-264.337226
Energy at 298.15K	-264.343980
HF Energy	-264.337226
Nuclear repulsion energy	220.791914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3093	6.96
2	A'	3761	3071	25.22
3	A'	3751	3063	0.18
4	A'	3745	3058	25.64
5	A'	3562	2908	2.18
6	A'	1980	1617	3.89
7	A'	1829	1494	7.61
8	A'	1827	1492	11.53
9	A'	1729	1412	1.00
10	A'	1651	1348	12.03
11	A'	1518	1239	7.59
12	A'	1478	1207	8.38
13	A'	1410	1152	3.70
14	A'	1265	1033	0.02
15	A'	1202	981	3.11
16	A'	1189	971	20.03
17	A'	1114	909	0.91
18	A'	1001	817	16.36
19	A'	726	593	3.15
20	A'	354	289	0.53
21	A"	3730	3045	0.51
22	A"	1819	1485	2.28
23	A"	1265	1033	2.55
24	A"	1085	886	0.03
25	A"	972	794	9.64
26	A"	918	750	6.33
27	A"	718	586	0.72
28	A"	654	534	5.83
29	A"	303	247	0.50
30	A"	112	91	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.728	-1.457	0.000
C2	-1.080	-0.125	0.000
C3	0.647	-1.469	0.000
C4	0.000	0.671	0.000
C5	1.141	-0.225	0.000
C6	0.042	2.186	0.000
H7	-2.139	0.095	0.000
H8	1.123	-2.441	0.000
H9	2.179	0.062	0.000
H10	-0.963	2.596	0.000
H11	0.564	2.559	0.879
H12	0.564	2.559	-0.879

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3775	1.3750	2.2494	2.2387	3.7237	2.0972	2.0960	3.2805	4.0604	4.3092	4.3092
C2	1.3775		2.1876	1.3419	2.2229	2.5694	1.0815	3.1956	3.2644	2.7243	3.2679	3.2679
C3	1.3750	2.1876		2.2353	1.3384	3.7042	3.1942	1.0822	2.1662	4.3721	4.1229	4.1229
C4	2.2494	1.3419	2.2353		1.4505	1.5154	2.2150	3.3079	2.2625	2.1527	2.1572	2.1572
C5	2.2387	2.2229	1.3384	1.4505		2.6491	3.2950	2.2157	1.0774	3.5191	2.9754	2.9754
C6	3.7237	2.5694	3.7042	1.5154	2.6491		3.0216	4.7509	3.0124	1.0858	1.0878	1.0878
H7	2.0972	1.0815	3.1942	2.2150	3.2950	3.0216		4.1310	4.3179	2.7642	3.7613	3.7613
H8	2.0960	3.1956	1.0822	3.3079	2.2157	4.7509	4.1310		2.7166	5.4516	5.1064	5.1064
H9	3.2805	3.2644	2.1662	2.2625	1.0774	3.0124	4.3179	2.7166		4.0364	3.1003	3.1003
H10	4.0604	2.7243	4.3721	2.1527	3.5191	1.0858	2.7642	5.4516	4.0364		1.7621	1.7621
H11	4.3092	3.2679	4.1229	2.1572	2.9754	1.0878	3.7613	5.1064	3.1003	1.7621		1.7577
H12	4.3092	3.2679	4.1229	2.1572	2.9754	1.0878	3.7613	5.1064	3.1003	1.7621	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.618	O1	C2	H7	116.542
O1	C3	C5	111.185	O1	C3	H8	116.580
C2	O1	C3	105.269	C2	C4	C5	105.445
C2	C4	C6	128.013	C3	C5	C4	106.484
C3	C5	H9	127.126	C4	C2	H7	131.840
C4	C5	H9	126.390	C4	C6	H10	110.611
C4	C6	H11	110.850	C4	C6	H12	110.850
C5	C3	H8	132.235	C5	C4	C6	126.542
H10	C6	H11	108.322	H10	C6	H12	108.322
H11	C6	H12	107.781

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

using model chemistry: HF/STO-3G

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	-0.204
2	C	0.036
3	C	0.048
4	C	-0.021
5	C	-0.108
6	C	-0.183
7	H	0.077
8	H	0.081
9	H	0.069
10	H	0.068
11	H	0.069
12	H	0.069

	x	y	z	Total
	0.403	0.667	0.000	0.779
CHELPG
AIM
ESP

<r²>	143.119
(<r²>)^1/2	11.963

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

using model chemistry: HF/STO-3G

States and conformations

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