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	hartrees
Energy at 0K	-269.184813
Energy at 298.15K	-269.191266
HF Energy	-269.184813
Nuclear repulsion energy	219.652677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3187	1.14
2	A'	3234	3178	1.73
3	A'	3204	3149	3.91
4	A'	3069	3016	23.76
5	A'	2981	2929	47.09
6	A'	1600	1573	1.42
7	A'	1497	1472	14.53
8	A'	1473	1448	7.33
9	A'	1395	1371	1.22
10	A'	1376	1353	2.84
11	A'	1255	1234	4.15
12	A'	1237	1216	1.97
13	A'	1155	1135	15.52
14	A'	1065	1046	15.79
15	A'	1029	1011	18.81
16	A'	997	980	7.12
17	A'	963	946	2.37
18	A'	871	856	23.23
19	A'	632	621	2.15
20	A'	313	308	0.95
21	A"	3039	2987	21.12
22	A"	1460	1435	7.05
23	A"	1039	1021	1.11
24	A"	811	797	3.57
25	A"	735	722	80.12
26	A"	677	665	2.65
27	A"	603	593	0.00
28	A"	598	588	20.47
29	A"	253	249	3.81
30	A"	118	116	0.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.701	-1.470	0.000
C2	-1.092	-0.148	0.000
C3	0.672	-1.474	0.000
C4	0.000	0.683	0.000
C5	1.150	-0.191	0.000
C6	0.005	2.185	0.000
H7	-2.160	0.026	0.000
H8	1.138	-2.451	0.000
H9	2.193	0.109	0.000
H10	-1.017	2.585	0.000
H11	0.523	2.581	0.886
H12	0.523	2.581	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3779	1.3732	2.2645	2.2501	3.7225	2.0893	2.0849	3.2966	4.0673	4.3239	4.3239
C2	1.3779		2.2063	1.3724	2.2419	2.5784	1.0827	3.2054	3.2946	2.7347	3.2930	3.2930
C3	1.3732	2.2063		2.2597	1.3696	3.7194	3.2048	1.0824	2.1951	4.3967	4.1540	4.1540
C4	2.2645	1.3724	2.2597		1.4442	1.5017	2.2582	3.3346	2.2669	2.1567	2.1590	2.1590
C5	2.2501	2.2419	1.3696	1.4442		2.6370	3.3172	2.2603	1.0851	3.5214	2.9771	2.9771
C6	3.7225	2.5784	3.7194	1.5017	2.6370		3.0582	4.7725	3.0161	1.0977	1.1000	1.1000
H7	2.0893	1.0827	3.2048	2.2582	3.3172	3.0582		4.1249	4.3540	2.8034	3.8100	3.8100
H8	2.0849	3.2054	1.0824	3.3346	2.2603	4.7725	4.1249		2.7683	5.4780	5.1468	5.1468
H9	3.2966	3.2946	2.1951	2.2669	1.0851	3.0161	4.3540	2.7683		4.0541	3.1128	3.1128
H10	4.0673	2.7347	4.3967	2.1567	3.5214	1.0977	2.8034	5.4780	4.0541		1.7763	1.7763
H11	4.3239	3.2930	4.1540	2.1590	2.9771	1.1000	3.8100	5.1468	3.1128	1.7763		1.7721
H12	4.3239	3.2930	4.1540	2.1590	2.9771	1.1000	3.8100	5.1468	3.1128	1.7763	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.013	O1	C2	H7	116.108
O1	C3	C5	110.492	O1	C3	H8	116.161
C2	O1	C3	106.870	C2	C4	C5	105.201
C2	C4	C6	127.843	C3	C5	C4	106.423
C3	C5	H9	126.754	C4	C2	H7	132.879
C4	C5	H9	126.822	C4	C6	H10	111.073
C4	C6	H11	111.195	C4	C6	H12	111.195
C5	C3	H8	133.347	C5	C4	C6	126.956
H10	C6	H11	107.897	H10	C6	H12	107.897
H11	C6	H12	107.418

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

using model chemistry: B97D3/6-31+G**

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	-0.202
2	C	-0.146
3	C	-0.117
4	C	0.238
5	C	0.176
6	C	-0.880
7	H	0.148
8	H	0.150
9	H	0.139
10	H	0.159
11	H	0.167
12	H	0.167

	x	y	z	Total
	0.491	0.954	0.000	1.073
CHELPG
AIM
ESP

	x	y	z
x	9.668	-0.139	0.000
y	-0.139	10.838	0.000
z	0.000	0.000	6.217

<r²>	145.667
(<r²>)^1/2	12.069

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

using model chemistry: B97D3/6-31+G**

States and conformations

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