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	hartrees
Energy at 0K	-266.401044
Energy at 298.15K	-266.407593
HF Energy	-266.401044
Nuclear repulsion energy	219.912084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3199	0.16
2	A'	3239	3186	1.10
3	A'	3211	3158	0.51
4	A'	3072	3022	6.28
5	A'	2983	2934	15.54
6	A'	1609	1583	4.52
7	A'	1494	1470	13.85
8	A'	1491	1466	2.82
9	A'	1404	1381	11.46
10	A'	1370	1348	8.78
11	A'	1259	1238	0.10
12	A'	1217	1197	1.25
13	A'	1164	1145	15.08
14	A'	1075	1057	8.12
15	A'	1031	1014	4.57
16	A'	1009	993	13.98
17	A'	970	954	1.66
18	A'	876	861	26.60
19	A'	643	633	1.44
20	A'	313	307	1.21
21	A"	3046	2996	7.97
22	A"	1487	1462	11.70
23	A"	1061	1043	12.29
24	A"	849	835	0.03
25	A"	768	755	68.87
26	A"	726	714	13.68
27	A"	622	611	7.63
28	A"	614	604	20.40
29	A"	260	255	4.66
30	A"	116	114	0.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.713	-1.465	0.000
C2	-1.097	-0.131	0.000
C3	0.673	-1.471	0.000
C4	0.000	0.681	0.000
C5	1.144	-0.194	0.000
C6	0.022	2.165	0.000
H7	-2.164	0.066	0.000
H8	1.146	-2.447	0.000
H9	2.186	0.117	0.000
H10	-1.002	2.576	0.000
H11	0.546	2.555	0.892
H12	0.546	2.555	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3885	1.3863	2.2614	2.2507	3.7035	2.1093	2.1030	3.3026	4.0516	4.3061	4.3061
C2	1.3885		2.2205	1.3649	2.2422	2.5539	1.0850	3.2246	3.2925	2.7087	3.2725	3.2725
C3	1.3863	2.2205		2.2546	1.3613	3.6934	3.2269	1.0844	2.1930	4.3800	4.1255	4.1255
C4	2.2614	1.3649	2.2546		1.4399	1.4840	2.2501	3.3309	2.2574	2.1438	2.1462	2.1462
C5	2.2507	2.2422	1.3613	1.4399		2.6115	3.3185	2.2528	1.0871	3.5037	2.9510	2.9510
C6	3.7035	2.5539	3.6934	1.4840	2.6115		3.0309	4.7463	2.9791	1.1034	1.1056	1.1056
H7	2.1093	1.0850	3.2269	2.2501	3.3185	3.0309		4.1563	4.3505	2.7666	3.7865	3.7865
H8	2.1030	3.2246	1.0844	3.3309	2.2528	4.7463	4.1563		2.7659	5.4628	5.1158	5.1158
H9	3.3026	3.2925	2.1930	2.2574	1.0871	2.9791	4.3505	2.7659		4.0260	3.0708	3.0708
H10	4.0516	2.7087	4.3800	2.1438	3.5037	1.1034	2.7666	5.4628	4.0260		1.7863	1.7863
H11	4.3061	3.2725	4.1255	2.1462	2.9510	1.1056	3.7865	5.1158	3.0708	1.7863		1.7840
H12	4.3061	3.2725	4.1255	2.1462	2.9510	1.1056	3.7865	5.1158	3.0708	1.7863	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.427	O1	C2	H7	116.498
O1	C3	C5	109.994	O1	C3	H8	116.141
C2	O1	C3	106.302	C2	C4	C5	106.117
C2	C4	C6	127.341	C3	C5	C4	107.160
C3	C5	H9	126.829	C4	C2	H7	133.076
C4	C5	H9	126.010	C4	C6	H10	111.045
C4	C6	H11	111.106	C4	C6	H12	111.106
C5	C3	H8	133.866	C5	C4	C6	126.542
H10	C6	H11	107.928	H10	C6	H12	107.928
H11	C6	H12	107.575

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

using model chemistry: LSDA/3-21G

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	-0.420
2	C	0.028
3	C	0.009
4	C	-0.030
5	C	-0.244
6	C	-0.715
7	H	0.233
8	H	0.237
9	H	0.204
10	H	0.225
11	H	0.236
12	H	0.236

	x	y	z	Total
	0.518	0.962	0.000	1.093
CHELPG
AIM
ESP

	x	y	z
x	7.895	-0.215	0.000
y	-0.215	8.925	0.000
z	0.000	0.000	3.328

<r²>	144.227
(<r²>)^1/2	12.009

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

using model chemistry: LSDA/3-21G

States and conformations

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