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	hartrees
Energy at 0K	-269.082702
Energy at 298.15K	-269.089356
HF Energy	-269.082702
Nuclear repulsion energy	221.951383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3164	1.45
2	A'	3291	3154	2.10
3	A'	3262	3126	2.53
4	A'	3137	3007	21.07
5	A'	3053	2926	35.01
6	A'	1673	1604	2.29
7	A'	1565	1500	15.20
8	A'	1514	1451	8.31
9	A'	1437	1377	7.02
10	A'	1422	1363	0.47
11	A'	1302	1248	4.71
12	A'	1274	1221	2.71
13	A'	1231	1180	16.45
14	A'	1113	1067	21.59
15	A'	1074	1029	21.32
16	A'	1022	980	5.56
17	A'	986	945	1.89
18	A'	900	863	22.96
19	A'	652	625	2.28
20	A'	317	304	1.02
21	A"	3111	2982	21.78
22	A"	1499	1437	8.53
23	A"	1069	1025	2.27
24	A"	848	813	0.60
25	A"	785	752	64.11
26	A"	733	703	8.33
27	A"	632	605	4.76
28	A"	627	601	19.27
29	A"	266	255	4.14
30	A"	130	125	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.690	-1.454	0.000
C2	-1.074	-0.154	0.000
C3	0.660	-1.458	0.000
C4	0.000	0.677	0.000
C5	1.142	-0.192	0.000
C6	-0.002	2.167	0.000
H7	-2.139	0.019	0.000
H8	1.125	-2.431	0.000
H9	2.183	0.100	0.000
H10	-1.020	2.564	0.000
H11	0.509	2.568	0.881
H12	0.509	2.568	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3547	1.3504	2.2393	2.2247	3.6856	2.0653	2.0617	3.2662	4.0306	4.2880	4.2880
C2	1.3547		2.1691	1.3575	2.2158	2.5566	1.0791	3.1651	3.2663	2.7182	3.2695	3.2695
C3	1.3504	2.1691		2.2342	1.3545	3.6851	3.1644	1.0787	2.1782	4.3583	4.1239	4.1239
C4	2.2393	1.3575	2.2342		1.4348	1.4905	2.2377	3.3052	2.2578	2.1451	2.1475	2.1475
C5	2.2247	2.2158	1.3545	1.4348		2.6221	3.2875	2.2394	1.0809	3.5026	2.9655	2.9655
C6	3.6856	2.5566	3.6851	1.4905	2.6221		3.0299	4.7346	3.0084	1.0924	1.0944	1.0944
H7	2.0653	1.0791	3.1644	2.2377	3.2875	3.0299		4.0808	4.3224	2.7798	3.7795	3.7795
H8	2.0617	3.1651	1.0787	3.3052	2.2394	4.7346	4.0808		2.7432	5.4359	5.1136	5.1136
H9	3.2662	3.2663	2.1782	2.2578	1.0809	3.0084	4.3224	2.7432		4.0412	3.1099	3.1099
H10	4.0306	2.7182	4.3583	2.1451	3.5026	1.0924	2.7798	5.4359	4.0412		1.7646	1.7646
H11	4.2880	3.2695	4.1239	2.1475	2.9655	1.0944	3.7795	5.1136	3.1099	1.7646		1.7615
H12	4.2880	3.2695	4.1239	2.1475	2.9655	1.0944	3.7795	5.1136	3.1099	1.7646	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.307	O1	C2	H7	115.645
O1	C3	C5	110.663	O1	C3	H8	115.700
C2	O1	C3	106.609	C2	C4	C5	105.006
C2	C4	C6	127.643	C3	C5	C4	106.414
C3	C5	H9	126.492	C4	C2	H7	133.047
C4	C5	H9	127.094	C4	C6	H10	111.366
C4	C6	H11	111.438	C4	C6	H12	111.438
C5	C3	H8	133.637	C5	C4	C6	127.350
H10	C6	H11	107.600	H10	C6	H12	107.600
H11	C6	H12	107.180

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

using model chemistry: PBE1PBE/6-311G*

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	-0.227
2	C	-0.042
3	C	-0.039
4	C	-0.031
5	C	-0.294
6	C	-0.734
7	H	0.221
8	H	0.224
9	H	0.205
10	H	0.235
11	H	0.241
12	H	0.241

	x	y	z	Total
	0.423	0.759	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	8.555	-0.117	0.000
y	-0.117	9.677	0.000
z	0.000	0.000	4.696

<r²>	142.991
(<r²>)^1/2	11.958

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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