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	hartrees
Energy at 0K	-267.792105
Energy at 298.15K	-267.798785
HF Energy	-267.792105
Nuclear repulsion energy	219.644760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3201	0.22
2	A'	3341	3189	0.02
3	A'	3306	3156	0.71
4	A'	3154	3011	11.49
5	A'	3071	2932	20.79
6	A'	1648	1573	3.34
7	A'	1558	1487	9.96
8	A'	1530	1460	6.58
9	A'	1470	1403	5.04
10	A'	1401	1337	8.67
11	A'	1287	1229	0.55
12	A'	1266	1208	0.99
13	A'	1186	1132	14.83
14	A'	1086	1036	7.09
15	A'	1051	1003	1.08
16	A'	1043	996	20.29
17	A'	991	946	1.23
18	A'	891	851	31.31
19	A'	646	617	2.18
20	A'	323	308	1.12
21	A"	3131	2989	14.19
22	A"	1556	1485	9.16
23	A"	1109	1059	8.67
24	A"	910	869	0.01
25	A"	819	782	66.69
26	A"	774	738	18.05
27	A"	636	607	2.47
28	A"	621	593	27.18
29	A"	266	254	4.11
30	A"	117	111	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.723	-1.465	0.000
C2	-1.099	-0.122	0.000
C3	0.668	-1.478	0.000
C4	0.000	0.680	0.000
C5	1.145	-0.206	0.000
C6	0.035	2.177	0.000
H7	-2.155	0.075	0.000
H8	1.131	-2.446	0.000
H9	2.179	0.093	0.000
H10	-0.977	2.591	0.000
H11	0.558	2.554	0.886
H12	0.558	2.554	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3947	1.3910	2.2639	2.2530	3.7202	2.1031	2.0980	3.2943	4.0640	4.3102	4.3102
C2	1.3947		2.2271	1.3610	2.2460	2.5638	1.0741	3.2213	3.2858	2.7158	3.2699	3.2699
C3	1.3910	2.2271		2.2587	1.3583	3.7087	3.2217	1.0736	2.1798	4.3883	4.1290	4.1290
C4	2.2639	1.3610	2.2587		1.4477	1.4971	2.2386	3.3245	2.2571	2.1460	2.1463	2.1463
C5	2.2530	2.2460	1.3583	1.4477		2.6284	3.3122	2.2401	1.0767	3.5106	2.9572	2.9572
C6	3.7202	2.5638	3.7087	1.4971	2.6284		3.0359	4.7509	2.9898	1.0937	1.0957	1.0957
H7	2.1031	1.0741	3.2217	2.2386	3.3122	3.0359		4.1421	4.3347	2.7782	3.7804	3.7804
H8	2.0980	3.2213	1.0736	3.3245	2.2401	4.7509	4.1421		2.7466	5.4602	5.1098	5.1098
H9	3.2943	3.2858	2.1798	2.2571	1.0767	2.9898	4.3347	2.7466		4.0251	3.0772	3.0772
H10	4.0640	2.7158	4.3883	2.1460	3.5106	1.0937	2.7782	5.4602	4.0251		1.7728	1.7728
H11	4.3102	3.2699	4.1290	2.1463	2.9572	1.0957	3.7804	5.1098	3.0772	1.7728		1.7723
H12	4.3102	3.2699	4.1290	2.1463	2.9572	1.0957	3.7804	5.1098	3.0772	1.7728	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.469	O1	C2	H7	116.223
O1	C3	C5	110.060	O1	C3	H8	116.102
C2	O1	C3	106.160	C2	C4	C5	106.147
C2	C4	C6	127.472	C3	C5	C4	107.165
C3	C5	H9	126.685	C4	C2	H7	133.308
C4	C5	H9	126.151	C4	C6	H10	110.893
C4	C6	H11	110.800	C4	C6	H12	110.800
C5	C3	H8	133.839	C5	C4	C6	126.381
H10	C6	H11	108.139	H10	C6	H12	108.139
H11	C6	H12	107.954

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

using model chemistry: mPW1PW91/3-21G

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	-0.495
2	C	0.067
3	C	0.053
4	C	-0.074
5	C	-0.278
6	C	-0.690
7	H	0.248
8	H	0.251
9	H	0.221
10	H	0.226
11	H	0.236
12	H	0.236

	x	y	z	Total
	0.608	1.036	0.000	1.201
CHELPG
AIM
ESP

<r²>	144.751
(<r²>)^1/2	12.031

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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