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	hartrees
Energy at 0K	-267.770128
Energy at 298.15K	-267.777154
HF Energy	-267.770128
Nuclear repulsion energy	223.449016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3109	1.30
2	A'	3420	3100	2.00
3	A'	3389	3072	2.54
4	A'	3234	2932	28.82
5	A'	3164	2868	39.78
6	A'	1796	1628	1.23
7	A'	1682	1525	26.79
8	A'	1615	1464	6.09
9	A'	1547	1402	1.47
10	A'	1521	1378	3.10
11	A'	1387	1257	2.27
12	A'	1370	1242	4.95
13	A'	1292	1171	21.48
14	A'	1175	1065	9.48
15	A'	1141	1034	51.50
16	A'	1099	996	2.95
17	A'	1034	938	1.32
18	A'	958	868	29.15
19	A'	678	614	3.78
20	A'	340	308	1.03
21	A"	3210	2910	28.15
22	A"	1600	1450	5.85
23	A"	1163	1055	0.80
24	A"	1005	911	0.85
25	A"	917	831	49.40
26	A"	854	774	24.35
27	A"	680	617	1.52
28	A"	657	595	29.92
29	A"	287	260	3.64
30	A"	160	145	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.702	-1.430	0.000
C2	-1.066	-0.135	0.000
C3	0.635	-1.459	0.000
C4	0.000	0.669	0.000
C5	1.136	-0.222	0.000
C6	0.024	2.164	0.000
H7	-2.115	0.062	0.000
H8	1.090	-2.424	0.000
H9	2.171	0.045	0.000
H10	-0.980	2.567	0.000
H11	0.538	2.545	0.875
H12	0.538	2.545	-0.875

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3454	1.3373	2.2131	2.1993	3.6662	2.0549	2.0493	3.2291	4.0061	4.2547	4.2547
C2	1.3454		2.1561	1.3354	2.2043	2.5440	1.0668	3.1448	3.2420	2.7027	3.2436	3.2436
C3	1.3373	2.1561		2.2207	1.3345	3.6739	3.1426	1.0666	2.1496	4.3376	4.0996	4.0996
C4	2.2131	1.3354	2.2207		1.4439	1.4950	2.2002	3.2791	2.2583	2.1359	2.1387	2.1387
C5	2.1993	2.2043	1.3345	1.4439		2.6323	3.2634	2.2018	1.0685	3.5009	2.9631	2.9631
C6	3.6662	2.5440	3.6739	1.4950	2.6323		2.9986	4.7095	3.0157	1.0821	1.0839	1.0839
H7	2.0549	1.0668	3.1426	2.2002	3.2634	2.9986		4.0561	4.2854	2.7495	3.7374	3.7374
H8	2.0493	3.1448	1.0666	3.2791	2.2018	4.7095	4.0561		2.6949	5.4026	5.0751	5.0751
H9	3.2291	3.2420	2.1496	2.2583	1.0685	3.0157	4.2854	2.6949		4.0353	3.1109	3.1109
H10	4.0061	2.7027	4.3376	2.1359	3.5009	1.0821	2.7495	5.4026	4.0353		1.7524	1.7524
H11	4.2547	3.2436	4.0996	2.1387	2.9631	1.0839	3.7374	5.0751	3.1109	1.7524		1.7495
H12	4.2547	3.2436	4.0996	2.1387	2.9631	1.0839	3.7374	5.0751	3.1109	1.7524	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.283	O1	C2	H7	116.357
O1	C3	C5	110.805	O1	C3	H8	116.516
C2	O1	C3	106.969	C2	C4	C5	104.888
C2	C4	C6	127.924	C3	C5	C4	106.056
C3	C5	H9	126.559	C4	C2	H7	132.360
C4	C5	H9	127.386	C4	C6	H10	110.937
C4	C6	H11	111.060	C4	C6	H12	111.060
C5	C3	H8	132.680	C5	C4	C6	127.188
H10	C6	H11	108.010	H10	C6	H12	108.010
H11	C6	H12	107.621

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

using model chemistry: HF/Def2TZVPP

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	-0.358
2	C	0.081
3	C	0.148
4	C	-0.015
5	C	-0.227
6	C	-0.155
7	H	0.104
8	H	0.112
9	H	0.100
10	H	0.068
11	H	0.071
12	H	0.071

	x	y	z	Total
	0.521	0.853	0.000	1.000
CHELPG
AIM
ESP

	x	y	z
x	8.731	0.076	0.000
y	0.076	9.812	0.000
z	0.000	0.000	5.789

<r²>	141.970
(<r²>)^1/2	11.915

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

using model chemistry: HF/Def2TZVPP

States and conformations

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