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	hartrees
Energy at 0K	-269.434954
Energy at 298.15K	-269.441592
HF Energy	-269.434954
Nuclear repulsion energy	221.274737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3170	0.18
2	A'	3274	3161	0.38
3	A'	3243	3131	1.49
4	A'	3105	2997	19.53
5	A'	3030	2925	33.76
6	A'	1639	1583	1.70
7	A'	1533	1480	14.50
8	A'	1502	1450	7.48
9	A'	1427	1378	1.78
10	A'	1400	1352	3.45
11	A'	1281	1237	2.95
12	A'	1275	1231	2.46
13	A'	1185	1144	15.99
14	A'	1087	1050	13.31
15	A'	1051	1015	32.51
16	A'	1019	984	4.61
17	A'	978	944	1.57
18	A'	893	862	23.60
19	A'	643	620	2.35
20	A'	322	310	1.01
21	A"	3076	2970	18.60
22	A"	1488	1437	7.44
23	A"	1067	1030	1.12
24	A"	852	822	0.56
25	A"	781	754	67.56
26	A"	732	707	7.32
27	A"	620	598	3.27
28	A"	613	592	18.53
29	A"	263	254	3.47
30	A"	131	127	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.457	0.000
C2	-1.081	-0.145	0.000
C3	0.662	-1.465	0.000
C4	0.000	0.677	0.000
C5	1.142	-0.198	0.000
C6	0.008	2.173	0.000
H7	-2.142	0.035	0.000
H8	1.128	-2.435	0.000
H9	2.181	0.093	0.000
H10	-1.007	2.572	0.000
H11	0.521	2.568	0.881
H12	0.521	2.568	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3668	1.3613	2.2455	2.2305	3.6980	2.0759	2.0722	3.2700	4.0407	4.2967	4.2967
C2	1.3668		2.1867	1.3577	2.2236	2.5606	1.0763	3.1819	3.2702	2.7176	3.2710	3.2710
C3	1.3613	2.1867		2.2418	1.3550	3.6960	3.1804	1.0760	2.1750	4.3684	4.1298	4.1298
C4	2.2455	1.3577	2.2418		1.4385	1.4959	2.2362	3.3099	2.2575	2.1461	2.1498	2.1498
C5	2.2305	2.2236	1.3550	1.4385		2.6278	3.2924	2.2372	1.0783	3.5057	2.9676	2.9676
C6	3.6980	2.5606	3.6960	1.4959	2.6278		3.0319	4.7418	3.0080	1.0909	1.0931	1.0931
H7	2.0759	1.0763	3.1804	2.2362	3.2924	3.0319		4.0981	4.3231	2.7790	3.7792	3.7792
H8	2.0722	3.1819	1.0760	3.3099	2.2372	4.7418	4.0981		2.7378	5.4431	5.1154	5.1154
H9	3.2700	3.2702	2.1750	2.2575	1.0783	3.0080	4.3231	2.7378		4.0386	3.1071	3.1071
H10	4.0407	2.7176	4.3684	2.1461	3.5057	1.0909	2.7790	5.4431	4.0386		1.7642	1.7642
H11	4.2967	3.2710	4.1298	2.1498	2.9676	1.0931	3.7792	5.1154	3.1071	1.7642		1.7611
H12	4.2967	3.2710	4.1298	2.1498	2.9676	1.0931	3.7792	5.1154	3.1071	1.7642	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.007	O1	C2	H7	115.851
O1	C3	C5	110.405	O1	C3	H8	115.976
C2	O1	C3	106.561	C2	C4	C5	105.318
C2	C4	C6	127.543	C3	C5	C4	106.709
C3	C5	H9	126.346	C4	C2	H7	133.141
C4	C5	H9	126.945	C4	C6	H10	111.157
C4	C6	H11	111.323	C4	C6	H12	111.323
C5	C3	H8	133.619	C5	C4	C6	127.139
H10	C6	H11	107.760	H10	C6	H12	107.760
H11	C6	H12	107.330

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

using model chemistry: B3LYP/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	-0.148
2	C	-0.083
3	C	-0.040
4	C	0.058
5	C	-0.135
6	C	-0.416
7	H	0.121
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.132
12	H	0.132

	x	y	z	Total
	0.509	0.907	0.000	1.040
CHELPG
AIM
ESP

	x	y	z
x	9.160	-0.078	0.000
y	-0.078	10.281	0.000
z	0.000	0.000	5.754

<r²>	144.014
(<r²>)^1/2	12.001

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

using model chemistry: B3LYP/TZVP

States and conformations

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