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	hartrees
Energy at 0K	-265.872258
Energy at 298.15K	-265.878582
HF Energy	-265.872258
Nuclear repulsion energy	218.454695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3145	9.81
2	A'	3539	3125	22.54
3	A'	3526	3113	21.39
4	A'	3522	3110	0.01
5	A'	3340	2950	1.54
6	A'	1789	1580	4.12
7	A'	1681	1485	4.80
8	A'	1667	1472	6.03
9	A'	1575	1390	0.03
10	A'	1523	1344	12.17
11	A'	1375	1214	3.07
12	A'	1366	1206	3.78
13	A'	1290	1139	4.08
14	A'	1159	1023	0.73
15	A'	1115	985	7.48
16	A'	1093	965	7.00
17	A'	1038	916	0.66
18	A'	913	806	9.15
19	A'	672	593	1.68
20	A'	325	287	0.76
21	A"	3494	3085	0.15
22	A"	1673	1477	4.40
23	A"	1153	1018	4.95
24	A"	932	823	0.17
25	A"	830	733	24.86
26	A"	787	694	5.05
27	A"	651	575	1.80
28	A"	614	542	1.85
29	A"	274	242	1.42
30	A"	95	84	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.715	-1.496	0.000
C2	-1.092	-0.155	0.000
C3	0.676	-1.471	0.000
C4	0.000	0.686	0.000
C5	1.157	-0.186	0.000
C6	0.006	2.203	0.000
H7	-2.171	0.042	0.000
H8	1.176	-2.448	0.000
H9	2.205	0.123	0.000
H10	-1.021	2.594	0.000
H11	0.524	2.597	0.889
H12	0.524	2.597	-0.889

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3929	1.3905	2.2964	2.2851	3.7679	2.1178	2.1169	3.3385	4.1010	4.3674	4.3674
C2	1.3929		2.2037	1.3784	2.2493	2.6005	1.0967	3.2250	3.3083	2.7496	3.3124	3.3124
C3	1.3905	2.2037		2.2610	1.3731	3.7344	3.2236	1.0974	2.2095	4.4049	4.1670	4.1670
C4	2.2964	1.3784	2.2610		1.4490	1.5161	2.2642	3.3478	2.2755	2.1634	2.1711	2.1711
C5	2.2851	2.2493	1.3731	1.4490		2.6512	3.3358	2.2626	1.0920	3.5312	2.9888	2.9888
C6	3.7679	2.6005	3.7344	1.5161	2.6512		3.0666	4.7955	3.0262	1.0988	1.1015	1.1015
H7	2.1178	1.0967	3.2236	2.2642	3.3358	3.0666		4.1714	4.3761	2.7985	3.8178	3.8178
H8	2.1169	3.2250	1.0974	3.3478	2.2626	4.7955	4.1714		2.7696	5.4996	5.1640	5.1640
H9	3.3385	3.3083	2.2095	2.2755	1.0920	3.0262	4.3761	2.7696		4.0630	3.1199	3.1199
H10	4.1010	2.7496	4.4049	2.1634	3.5312	1.0988	2.7985	5.4996	4.0630		1.7820	1.7820
H11	4.3674	3.3124	4.1670	2.1711	2.9888	1.1015	3.8178	5.1640	3.1199	1.7820		1.7772
H12	4.3674	3.3124	4.1670	2.1711	2.9888	1.1015	3.8178	5.1640	3.1199	1.7820	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.915	O1	C2	H7	116.064
O1	C3	C5	111.552	O1	C3	H8	116.119
C2	O1	C3	104.696	C2	C4	C5	105.385
C2	C4	C6	127.838	C3	C5	C4	106.452
C3	C5	H9	126.977	C4	C2	H7	132.022
C4	C5	H9	126.570	C4	C6	H10	110.636
C4	C6	H11	111.090	C4	C6	H12	111.090
C5	C3	H8	132.328	C5	C4	C6	126.777
H10	C6	H11	108.173	H10	C6	H12	108.173
H11	C6	H12	107.549

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

using model chemistry: B1B95/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	-0.134
2	C	-0.010
3	C	-0.004
4	C	-0.031
5	C	-0.124
6	C	-0.233
7	H	0.093
8	H	0.096
9	H	0.087
10	H	0.086
11	H	0.087
12	H	0.087

	x	y	z	Total
	0.213	0.526	0.000	0.568
CHELPG
AIM
ESP

	x	y	z
x	5.212	-0.177	0.000
y	-0.177	5.828	0.000
z	0.000	0.000	1.522

<r²>	145.004
(<r²>)^1/2	12.042

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

using model chemistry: B1B95/STO-3G

States and conformations

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