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	hartrees
Energy at 0K	-269.102437
Energy at 298.15K	-269.108936
HF Energy	-269.102437
Nuclear repulsion energy	220.426275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3183	0.59
2	A'	3195	3173	0.83
3	A'	3170	3148	1.76
4	A'	3045	3024	16.18
5	A'	2963	2943	32.89
6	A'	1593	1582	2.21
7	A'	1492	1481	10.74
8	A'	1447	1437	7.32
9	A'	1371	1362	5.29
10	A'	1361	1352	0.29
11	A'	1248	1239	3.49
12	A'	1223	1214	1.84
13	A'	1158	1150	14.45
14	A'	1063	1056	13.65
15	A'	1024	1017	16.54
16	A'	983	976	6.83
17	A'	950	944	1.51
18	A'	864	858	21.26
19	A'	629	625	1.90
20	A'	309	307	0.93
21	A"	3013	2992	15.91
22	A"	1431	1422	6.43
23	A"	1023	1016	1.87
24	A"	816	811	1.65
25	A"	747	742	59.38
26	A"	693	688	5.17
27	A"	609	605	0.61
28	A"	606	602	17.82
29	A"	257	255	3.26
30	A"	125	124	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.695	-1.468	0.000
C2	-1.083	-0.153	0.000
C3	0.672	-1.465	0.000
C4	0.000	0.681	0.000
C5	1.147	-0.187	0.000
C6	-0.005	2.177	0.000
H7	-2.153	0.022	0.000
H8	1.145	-2.440	0.000
H9	2.191	0.111	0.000
H10	-1.030	2.572	0.000
H11	0.509	2.581	0.885
H12	0.509	2.581	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3710	1.3670	2.2591	2.2433	3.7100	2.0844	2.0811	3.2895	4.0537	4.3160	4.3160
C2	1.3710		2.1910	1.3668	2.2297	2.5673	1.0843	3.1928	3.2841	2.7252	3.2851	3.2851
C3	1.3670	2.1910		2.2493	1.3631	3.7048	3.1922	1.0838	2.1886	4.3808	4.1449	4.1449
C4	2.2591	1.3668	2.2493		1.4388	1.4958	2.2514	3.3251	2.2640	2.1525	2.1565	2.1565
C5	2.2433	2.2297	1.3631	1.4388		2.6304	3.3061	2.2529	1.0858	3.5142	2.9753	2.9753
C6	3.7100	2.5673	3.7048	1.4958	2.6304		3.0426	4.7586	3.0156	1.0977	1.1003	1.1003
H7	2.0844	1.0843	3.1922	2.2514	3.3061	3.0426		4.1155	4.3445	2.7862	3.7972	3.7972
H8	2.0811	3.1928	1.0838	3.3251	2.2529	4.7586	4.1155		2.7569	5.4634	5.1380	5.1380
H9	3.2895	3.2841	2.1886	2.2640	1.0858	3.0156	4.3445	2.7569		4.0532	3.1165	3.1165
H10	4.0537	2.7252	4.3808	2.1525	3.5142	1.0977	2.7862	5.4634	4.0532		1.7753	1.7753
H11	4.3160	3.2851	4.1449	2.1565	2.9753	1.1003	3.7972	5.1380	3.1165	1.7753		1.7697
H12	4.3160	3.2851	4.1449	2.1565	2.9753	1.1003	3.7972	5.1380	3.1165	1.7753	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.201	O1	C2	H7	115.703
O1	C3	C5	110.509	O1	C3	H8	115.754
C2	O1	C3	106.298	C2	C4	C5	105.230
C2	C4	C6	127.424	C3	C5	C4	106.763
C3	C5	H9	126.314	C4	C2	H7	133.097
C4	C5	H9	126.923	C4	C6	H10	111.260
C4	C6	H11	111.421	C4	C6	H12	111.421
C5	C3	H8	133.737	C5	C4	C6	127.346
H10	C6	H11	107.738	H10	C6	H12	107.738
H11	C6	H12	107.056

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.124
2	C	-0.062
3	C	-0.004
4	C	0.062
5	C	-0.195
6	C	-0.293
7	H	0.109
8	H	0.114
9	H	0.095
10	H	0.094
11	H	0.102
12	H	0.102

	x	y	z	Total
	0.383	0.770	0.000	0.860
CHELPG
AIM
ESP

	x	y	z
x	9.456	-0.246	0.000
y	-0.246	10.827	0.000
z	0.000	0.000	5.576

<r²>	144.674
(<r²>)^1/2	12.028

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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