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	hartrees
Energy at 0K	-269.341597
Energy at 298.15K	-269.348285
HF Energy	-269.341597
Nuclear repulsion energy	221.994562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3160	0.53
2	A'	3293	3151	0.75
3	A'	3266	3124	1.52
4	A'	3139	3003	18.26
5	A'	3053	2921	31.92
6	A'	1668	1596	2.27
7	A'	1559	1492	14.72
8	A'	1502	1437	7.67
9	A'	1428	1367	6.64
10	A'	1415	1354	0.24
11	A'	1297	1241	4.88
12	A'	1270	1215	2.93
13	A'	1226	1172	15.19
14	A'	1110	1061	22.00
15	A'	1070	1024	21.17
16	A'	1020	976	5.89
17	A'	984	941	1.83
18	A'	900	861	22.95
19	A'	651	623	2.18
20	A'	319	305	1.04
21	A"	3112	2977	19.09
22	A"	1486	1421	7.71
23	A"	1064	1018	2.29
24	A"	870	833	0.11
25	A"	797	763	59.30
26	A"	746	714	9.56
27	A"	632	605	0.19
28	A"	627	600	24.19
29	A"	267	256	3.95
30	A"	130	124	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.453	0.000
C2	-1.075	-0.152	0.000
C3	0.660	-1.458	0.000
C4	0.000	0.676	0.000
C5	1.142	-0.193	0.000
C6	-0.001	2.167	0.000
H7	-2.137	0.025	0.000
H8	1.127	-2.428	0.000
H9	2.181	0.097	0.000
H10	-1.018	2.561	0.000
H11	0.511	2.564	0.881
H12	0.511	2.564	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3557	1.3509	2.2380	2.2239	3.6852	2.0672	2.0632	3.2631	4.0269	4.2840	4.2840
C2	1.3557		2.1711	1.3569	2.2168	2.5562	1.0770	3.1665	3.2648	2.7139	3.2662	3.2662
C3	1.3509	2.1711		2.2339	1.3538	3.6852	3.1657	1.0766	2.1752	4.3554	4.1201	4.1201
C4	2.2380	1.3569	2.2339		1.4349	1.4913	2.2341	3.3025	2.2562	2.1424	2.1450	2.1450
C5	2.2239	2.2168	1.3538	1.4349		2.6224	3.2860	2.2353	1.0786	3.5000	2.9622	2.9622
C6	3.6852	2.5562	3.6852	1.4913	2.6224		3.0256	4.7320	3.0074	1.0909	1.0931	1.0931
H7	2.0672	1.0770	3.1657	2.2341	3.2860	3.0256		4.0829	4.3182	2.7721	3.7729	3.7729
H8	2.0632	3.1665	1.0766	3.3025	2.2353	4.7320	4.0829		2.7364	5.4308	5.1066	5.1066
H9	3.2631	3.2648	2.1752	2.2562	1.0786	3.0074	4.3182	2.7364		4.0377	3.1063	3.1063
H10	4.0269	2.7139	4.3554	2.1424	3.5000	1.0909	2.7721	5.4308	4.0377		1.7646	1.7646
H11	4.2840	3.2662	4.1201	2.1450	2.9622	1.0931	3.7729	5.1066	3.1063	1.7646		1.7615
H12	4.2840	3.2662	4.1201	2.1450	2.9622	1.0931	3.7729	5.1066	3.1063	1.7646	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.185	O1	C2	H7	115.902
O1	C3	C5	110.615	O1	C3	H8	115.944
C2	O1	C3	106.677	C2	C4	C5	105.098
C2	C4	C6	127.596	C3	C5	C4	106.425
C3	C5	H9	126.455	C4	C2	H7	132.913
C4	C5	H9	127.120	C4	C6	H10	111.183
C4	C6	H11	111.258	C4	C6	H12	111.258
C5	C3	H8	133.440	C5	C4	C6	127.307
H10	C6	H11	107.797	H10	C6	H12	107.797
H11	C6	H12	107.365

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

using model chemistry: mPW1PW91/6-311G**

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	-0.234
2	C	0.088
3	C	0.076
4	C	-0.197
5	C	-0.177
6	C	-0.277
7	H	0.110
8	H	0.119
9	H	0.097
10	H	0.123
11	H	0.136
12	H	0.136

	x	y	z	Total
	0.435	0.799	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	8.617	-0.126	0.000
y	-0.126	9.751	0.000
z	0.000	0.000	4.774

<r²>	142.843
(<r²>)^1/2	11.952

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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