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	hartrees
Energy at 0K	-269.306091
Energy at 298.15K	-269.312747
HF Energy	-269.306091
Nuclear repulsion energy	221.615491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3164	0.52
2	A'	3276	3155	0.77
3	A'	3247	3128	1.63
4	A'	3121	3005	18.38
5	A'	3035	2923	32.60
6	A'	1652	1591	2.30
7	A'	1545	1488	13.87
8	A'	1494	1439	7.70
9	A'	1419	1366	5.97
10	A'	1406	1354	0.53
11	A'	1287	1240	4.55
12	A'	1262	1216	2.76
13	A'	1211	1166	15.09
14	A'	1100	1060	20.24
15	A'	1061	1022	21.83
16	A'	1014	976	5.94
17	A'	978	942	1.84
18	A'	894	861	22.90
19	A'	647	623	2.12
20	A'	319	307	1.05
21	A"	3092	2978	19.37
22	A"	1479	1424	7.63
23	A"	1058	1019	2.36
24	A"	861	829	0.24
25	A"	788	759	60.50
26	A"	737	710	9.03
27	A"	628	605	0.13
28	A"	623	600	23.54
29	A"	266	256	3.90
30	A"	129	124	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.692	-1.456	0.000
C2	-1.077	-0.152	0.000
C3	0.662	-1.460	0.000
C4	0.000	0.677	0.000
C5	1.143	-0.193	0.000
C6	-0.001	2.170	0.000
H7	-2.141	0.024	0.000
H8	1.130	-2.432	0.000
H9	2.183	0.099	0.000
H10	-1.020	2.565	0.000
H11	0.511	2.568	0.882
H12	0.511	2.568	-0.882

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3590	1.3544	2.2424	2.2280	3.6916	2.0704	2.0668	3.2686	4.0341	4.2918	4.2918
C2	1.3590		2.1759	1.3592	2.2201	2.5598	1.0783	3.1723	3.2694	2.7180	3.2713	3.2713
C3	1.3544	2.1759		2.2377	1.3560	3.6910	3.1713	1.0779	2.1780	4.3626	4.1269	4.1269
C4	2.2424	1.3592	2.2377		1.4362	1.4934	2.2381	3.3076	2.2583	2.1457	2.1484	2.1484
C5	2.2280	2.2201	1.3560	1.4362		2.6254	3.2907	2.2392	1.0800	3.5044	2.9664	2.9664
C6	3.6916	2.5598	3.6910	1.4934	2.6254		3.0308	4.7390	3.0104	1.0923	1.0946	1.0946
H7	2.0704	1.0783	3.1713	2.2381	3.2907	3.0308		4.0893	4.3242	2.7776	3.7795	3.7795
H8	2.0668	3.1723	1.0779	3.3076	2.2392	4.7390	4.0893		2.7409	5.4393	5.1148	5.1148
H9	3.2686	3.2694	2.1780	2.2583	1.0800	3.0104	4.3242	2.7409		4.0422	3.1100	3.1100
H10	4.0341	2.7180	4.3626	2.1457	3.5044	1.0923	2.7776	5.4393	4.0422		1.7665	1.7665
H11	4.2918	3.2713	4.1269	2.1484	2.9664	1.0946	3.7795	5.1148	3.1100	1.7665		1.7634
H12	4.2918	3.2713	4.1269	2.1484	2.9664	1.0946	3.7795	5.1148	3.1100	1.7665	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.172	O1	C2	H7	115.831
O1	C3	C5	110.578	O1	C3	H8	115.895
C2	O1	C3	106.628	C2	C4	C5	105.127
C2	C4	C6	127.564	C3	C5	C4	106.494
C3	C5	H9	126.416	C4	C2	H7	132.997
C4	C5	H9	127.090	C4	C6	H10	111.217
C4	C6	H11	111.295	C4	C6	H12	111.295
C5	C3	H8	133.528	C5	C4	C6	127.308
H10	C6	H11	107.763	H10	C6	H12	107.763
H11	C6	H12	107.319

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

using model chemistry: B3PW91/6-311G**

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	-0.232
2	C	0.082
3	C	0.070
4	C	-0.191
5	C	-0.176
6	C	-0.279
7	H	0.112
8	H	0.121
9	H	0.099
10	H	0.123
11	H	0.135
12	H	0.135

	x	y	z	Total
	0.435	0.806	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	8.674	-0.140	0.000
y	-0.140	9.830	0.000
z	0.000	0.000	4.786

<r²>	143.254
(<r²>)^1/2	11.969

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

using model chemistry: B3PW91/6-311G**

States and conformations

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