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	hartrees
Energy at 0K	-269.165342
Energy at 298.15K	-269.171774
HF Energy	-269.165342
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3177	3.25
2	A'	3232	3168	4.26
3	A'	3203	3140	4.88
4	A'	3069	3009	23.74
5	A'	2983	2924	43.71
6	A'	1614	1582	1.58
7	A'	1512	1482	12.35
8	A'	1498	1469	5.03
9	A'	1417	1389	0.14
10	A'	1388	1361	3.72
11	A'	1265	1240	4.06
12	A'	1246	1222	1.89
13	A'	1167	1144	16.23
14	A'	1077	1056	12.01
15	A'	1038	1018	15.02
16	A'	1006	987	6.67
17	A'	969	950	2.15
18	A'	874	857	23.77
19	A'	634	622	2.28
20	A'	311	305	0.92
21	A"	3037	2978	27.82
22	A"	1485	1456	5.14
23	A"	1054	1034	2.49
24	A"	799	783	5.83
25	A"	729	715	52.12
26	A"	671	658	1.22
27	A"	606	594	1.27
28	A"	605	593	11.71
29	A"	254	249	2.44
30	A"	114	112	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.471	0.000
C2	-1.088	-0.151	0.000
C3	0.673	-1.471	0.000
C4	0.000	0.683	0.000
C5	1.151	-0.189	0.000
C6	-0.001	2.184	0.000
H7	-2.158	0.020	0.000
H8	1.139	-2.449	0.000
H9	2.194	0.114	0.000
H10	-1.025	2.581	0.000
H11	0.515	2.586	0.886
H12	0.515	2.586	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3755	1.3722	2.2639	2.2501	3.7207	2.0860	2.0821	3.2979	4.0652	4.3263	4.3263
C2	1.3755		2.2006	1.3708	2.2389	2.5760	1.0837	3.1997	3.2921	2.7335	3.2938	3.2938
C3	1.3722	2.2006		2.2562	1.3674	3.7164	3.1998	1.0834	2.1958	4.3938	4.1555	4.1555
C4	2.2639	1.3708	2.2562		1.4437	1.5013	2.2573	3.3323	2.2661	2.1579	2.1619	2.1619
C5	2.2501	2.2389	1.3674	1.4437		2.6379	3.3152	2.2597	1.0860	3.5231	2.9819	2.9819
C6	3.7207	2.5760	3.7164	1.5013	2.6379		3.0553	4.7711	3.0169	1.0989	1.1014	1.1014
H7	2.0860	1.0837	3.1998	2.2573	3.3152	3.0553		4.1191	4.3524	2.8004	3.8098	3.8098
H8	2.0821	3.1997	1.0834	3.3323	2.2597	4.7711	4.1191		2.7711	5.4762	5.1503	5.1503
H9	3.2979	3.2921	2.1958	2.2661	1.0860	3.0169	4.3524	2.7711		4.0560	3.1167	3.1167
H10	4.0652	2.7335	4.3938	2.1579	3.5231	1.0989	2.8004	5.4762	4.0560		1.7773	1.7773
H11	4.3263	3.2938	4.1555	2.1619	2.9819	1.1014	3.8098	5.1503	3.1167	1.7773		1.7718
H12	4.3263	3.2938	4.1555	2.1619	2.9819	1.1014	3.8098	5.1503	3.1167	1.7773	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.218	O1	C2	H7	115.888
O1	C3	C5	110.704	O1	C3	H8	115.904
C2	O1	C3	106.612	C2	C4	C5	105.135
C2	C4	C6	127.821	C3	C5	C4	106.331
C3	C5	H9	126.901	C4	C2	H7	132.894
C4	C5	H9	126.768	C4	C6	H10	111.122
C4	C6	H11	111.303	C4	C6	H12	111.303
C5	C3	H8	133.392	C5	C4	C6	127.044
H10	C6	H11	107.830	H10	C6	H12	107.830
H11	C6	H12	107.270

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

using model chemistry: B97D3/6-31G*

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	-0.386
2	C	0.022
3	C	0.066
4	C	0.108
5	C	-0.208
6	C	-0.540
7	H	0.151
8	H	0.156
9	H	0.137
10	H	0.160
11	H	0.166
12	H	0.166

	x	y	z	Total
	0.436	0.790	0.000	0.902
CHELPG
AIM
ESP

	x	y	z
x	8.481	-0.178	0.000
y	-0.178	9.663	0.000
z	0.000	0.000	4.073

<r²>	144.885
(<r²>)^1/2	12.037

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

using model chemistry: B97D3/6-31G*

States and conformations

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