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	hartrees
Energy at 0K	-269.331414
Energy at 298.15K	-269.338073
HF Energy	-269.331414
Nuclear repulsion energy	221.985354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3155	1.68
2	A'	3295	3145	2.40
3	A'	3266	3117	2.89
4	A'	3139	2996	22.18
5	A'	3056	2917	36.34
6	A'	1673	1596	2.20
7	A'	1565	1493	15.32
8	A'	1520	1450	8.22
9	A'	1440	1374	5.48
10	A'	1424	1359	1.30
11	A'	1303	1243	4.66
12	A'	1279	1220	2.68
13	A'	1228	1172	16.70
14	A'	1113	1062	20.48
15	A'	1074	1025	23.33
16	A'	1025	978	5.27
17	A'	987	942	1.90
18	A'	901	860	23.23
19	A'	652	622	2.29
20	A'	318	303	1.03
21	A"	3113	2971	23.09
22	A"	1505	1437	8.31
23	A"	1073	1024	2.18
24	A"	852	813	0.63
25	A"	786	750	63.92
26	A"	734	701	8.22
27	A"	632	603	2.02
28	A"	627	598	22.26
29	A"	266	254	4.10
30	A"	130	124	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.453	0.000
C2	-1.074	-0.153	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	0.020	0.000
H8	1.124	-2.430	0.000
H9	2.181	0.098	0.000
H10	-1.018	2.564	0.000
H11	0.509	2.567	0.880
H12	0.509	2.567	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3552	1.3508	2.2388	2.2242	3.6856	2.0644	2.0610	3.2643	4.0302	4.2870	4.2870
C2	1.3552		2.1698	1.3568	2.2158	2.5563	1.0777	3.1645	3.2648	2.7175	3.2681	3.2681
C3	1.3508	2.1698		2.2341	1.3538	3.6853	3.1637	1.0772	2.1761	4.3578	4.1231	4.1231
C4	2.2388	1.3568	2.2341		1.4350	1.4910	2.2360	3.3037	2.2569	2.1444	2.1468	2.1468
C5	2.2242	2.2158	1.3538	1.4350		2.6226	3.2860	2.2375	1.0796	3.5019	2.9652	2.9652
C6	3.6856	2.5563	3.6853	1.4910	2.6226		3.0290	4.7334	3.0080	1.0910	1.0931	1.0931
H7	2.0644	1.0777	3.1637	2.2360	3.2860	3.0290		4.0790	4.3195	2.7794	3.7775	3.7775
H8	2.0610	3.1645	1.0772	3.3037	2.2375	4.7334	4.0790		2.7404	5.4339	5.1115	5.1115
H9	3.2643	3.2648	2.1761	2.2569	1.0796	3.0080	4.3195	2.7404		4.0394	3.1094	3.1094
H10	4.0302	2.7175	4.3578	2.1444	3.5019	1.0910	2.7794	5.4339	4.0394		1.7626	1.7626
H11	4.2870	3.2681	4.1231	2.1468	2.9652	1.0931	3.7775	5.1115	3.1094	1.7626		1.7597
H12	4.2870	3.2681	4.1231	2.1468	2.9652	1.0931	3.7775	5.1115	3.1094	1.7626	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.284	O1	C2	H7	115.640
O1	C3	C5	110.643	O1	C3	H8	115.711
C2	O1	C3	106.614	C2	C4	C5	105.024
C2	C4	C6	127.635	C3	C5	C4	106.436
C3	C5	H9	126.470	C4	C2	H7	133.076
C4	C5	H9	127.094	C4	C6	H10	111.358
C4	C6	H11	111.427	C4	C6	H12	111.427
C5	C3	H8	133.646	C5	C4	C6	127.341
H10	C6	H11	107.609	H10	C6	H12	107.609
H11	C6	H12	107.196

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	-0.233
2	C	-0.037
3	C	-0.034
4	C	-0.036
5	C	-0.290
6	C	-0.721
7	H	0.218
8	H	0.221
9	H	0.203
10	H	0.232
11	H	0.238
12	H	0.238

	x	y	z	Total
	0.433	0.772	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	8.532	-0.112	0.000
y	-0.112	9.654	0.000
z	0.000	0.000	4.687

<r²>	142.916
(<r²>)^1/2	11.955

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)