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	hartrees
Energy at 0K	-269.115081
Energy at 298.15K	-269.121751
HF Energy	-269.115081
Nuclear repulsion energy	222.067235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3167	0.10
2	A'	3290	3157	0.25
3	A'	3264	3132	0.91
4	A'	3138	3011	15.66
5	A'	3051	2928	29.71
6	A'	1665	1598	1.92
7	A'	1557	1494	15.39
8	A'	1497	1437	8.16
9	A'	1425	1368	7.62
10	A'	1413	1356	0.23
11	A'	1298	1245	4.18
12	A'	1274	1223	2.32
13	A'	1223	1174	15.57
14	A'	1109	1064	21.82
15	A'	1070	1027	23.22
16	A'	1019	978	5.89
17	A'	982	943	1.68
18	A'	900	863	22.20
19	A'	651	625	2.24
20	A'	320	307	1.06
21	A"	3111	2986	14.27
22	A"	1481	1421	8.52
23	A"	1061	1018	1.63
24	A"	858	823	0.21
25	A"	789	757	68.33
26	A"	742	712	7.97
27	A"	627	602	11.10
28	A"	616	591	10.65
29	A"	265	255	3.84
30	A"	131	126	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.452	0.000
C2	-1.075	-0.151	0.000
C3	0.660	-1.458	0.000
C4	0.000	0.676	0.000
C5	1.140	-0.193	0.000
C6	0.000	2.165	0.000
H7	-2.138	0.028	0.000
H8	1.128	-2.428	0.000
H9	2.180	0.097	0.000
H10	-1.018	2.558	0.000
H11	0.512	2.562	0.881
H12	0.512	2.562	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3565	1.3515	2.2370	2.2226	3.6822	2.0693	2.0653	3.2627	4.0235	4.2815	4.2815
C2	1.3565		2.1724	1.3558	2.2157	2.5529	1.0779	3.1690	3.2644	2.7097	3.2635	3.2635
C3	1.3515	2.1724		2.2333	1.3530	3.6823	3.1680	1.0775	2.1747	4.3527	4.1175	4.1175
C4	2.2370	1.3558	2.2333		1.4336	1.4891	2.2339	3.3027	2.2554	2.1402	2.1436	2.1436
C5	2.2226	2.2157	1.3530	1.4336		2.6190	3.2858	2.2353	1.0795	3.4968	2.9595	2.9595
C6	3.6822	2.5529	3.6823	1.4891	2.6190		3.0230	4.7296	3.0042	1.0914	1.0935	1.0935
H7	2.0693	1.0779	3.1680	2.2339	3.2858	3.0230		4.0869	4.3186	2.7674	3.7707	3.7707
H8	2.0653	3.1690	1.0775	3.3027	2.2353	4.7296	4.0869		2.7359	5.4289	5.1043	5.1043
H9	3.2627	3.2644	2.1747	2.2554	1.0795	3.0042	4.3186	2.7359		4.0351	3.1032	3.1032
H10	4.0235	2.7097	4.3527	2.1402	3.4968	1.0914	2.7674	5.4289	4.0351		1.7654	1.7654
H11	4.2815	3.2635	4.1175	2.1436	2.9595	1.0935	3.7707	5.1043	3.1032	1.7654		1.7623
H12	4.2815	3.2635	4.1175	2.1436	2.9595	1.0935	3.7707	5.1043	3.1032	1.7654	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.127	O1	C2	H7	115.957
O1	C3	C5	110.537	O1	C3	H8	116.026
C2	O1	C3	106.680	C2	C4	C5	105.151
C2	C4	C6	127.560	C3	C5	C4	106.505
C3	C5	H9	126.404	C4	C2	H7	132.917
C4	C5	H9	127.092	C4	C6	H10	111.131
C4	C6	H11	111.275	C4	C6	H12	111.275
C5	C3	H8	133.437	C5	C4	C6	127.289
H10	C6	H11	107.802	H10	C6	H12	107.802
H11	C6	H12	107.376

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

using model chemistry: PBE1PBE/TZVP

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	-0.104
2	C	-0.126
3	C	-0.062
4	C	0.091
5	C	-0.148
6	C	-0.427
7	H	0.120
8	H	0.126
9	H	0.129
10	H	0.130
11	H	0.136
12	H	0.136

	x	y	z	Total
	0.468	0.863	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	9.036	-0.075	0.000
y	-0.075	10.132	0.000
z	0.000	0.000	5.693

<r²>	142.917
(<r²>)^1/2	11.955

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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