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	hartrees
Energy at 0K	-269.328401
Energy at 298.15K	-269.335048
HF Energy	-269.328401
Nuclear repulsion energy	221.751952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3171	0.16
2	A'	3279	3162	0.33
3	A'	3252	3136	1.13
4	A'	3124	3012	16.96
5	A'	3039	2931	31.72
6	A'	1651	1592	1.80
7	A'	1545	1490	14.86
8	A'	1496	1443	7.90
9	A'	1420	1369	4.94
10	A'	1407	1357	1.63
11	A'	1289	1243	4.02
12	A'	1272	1226	2.21
13	A'	1207	1164	15.63
14	A'	1100	1061	18.75
15	A'	1062	1025	26.02
16	A'	1016	980	5.55
17	A'	979	944	1.72
18	A'	895	863	22.26
19	A'	646	623	2.20
20	A'	320	309	1.06
21	A"	3096	2986	15.74
22	A"	1481	1428	8.02
23	A"	1060	1022	1.49
24	A"	853	823	0.37
25	A"	783	755	68.21
26	A"	735	709	7.50
27	A"	623	601	9.55
28	A"	614	592	11.51
29	A"	264	255	3.75
30	A"	130	126	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.693	-1.454	0.000
C2	-1.077	-0.149	0.000
C3	0.662	-1.460	0.000
C4	0.000	0.677	0.000
C5	1.141	-0.194	0.000
C6	0.002	2.168	0.000
H7	-2.140	0.029	0.000
H8	1.130	-2.430	0.000
H9	2.181	0.097	0.000
H10	-1.016	2.563	0.000
H11	0.514	2.565	0.881
H12	0.514	2.565	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3601	1.3550	2.2408	2.2260	3.6884	2.0715	2.0680	3.2660	4.0304	4.2878	4.2878
C2	1.3601		2.1772	1.3572	2.2187	2.5562	1.0777	3.1737	3.2670	2.7133	3.2669	3.2669
C3	1.3550	2.1772		2.2367	1.3542	3.6877	3.1724	1.0774	2.1753	4.3589	4.1226	4.1226
C4	2.2408	1.3572	2.2367		1.4352	1.4915	2.2358	3.3060	2.2565	2.1427	2.1459	2.1459
C5	2.2260	2.2187	1.3542	1.4352		2.6223	3.2886	2.2367	1.0793	3.5004	2.9628	2.9628
C6	3.6884	2.5562	3.6877	1.4915	2.6223		3.0270	4.7348	3.0064	1.0913	1.0935	1.0935
H7	2.0715	1.0777	3.1724	2.2358	3.2886	3.0270		4.0911	4.3211	2.7727	3.7748	3.7748
H8	2.0680	3.1737	1.0774	3.3060	2.2367	4.7348	4.0911		2.7371	5.4350	5.1094	5.1094
H9	3.2660	3.2670	2.1753	2.2565	1.0793	3.0064	4.3211	2.7371		4.0373	3.1056	3.1056
H10	4.0304	2.7133	4.3589	2.1427	3.5004	1.0913	2.7727	5.4350	4.0373		1.7651	1.7651
H11	4.2878	3.2669	4.1226	2.1459	2.9628	1.0935	3.7748	5.1094	3.1056	1.7651		1.7621
H12	4.2878	3.2669	4.1226	2.1459	2.9628	1.0935	3.7748	5.1094	3.1056	1.7651	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.106	O1	C2	H7	115.890
O1	C3	C5	110.501	O1	C3	H8	116.000
C2	O1	C3	106.624	C2	C4	C5	105.187
C2	C4	C6	127.548	C3	C5	C4	106.582
C3	C5	H9	126.361	C4	C2	H7	133.004
C4	C5	H9	127.057	C4	C6	H10	111.167
C4	C6	H11	111.294	C4	C6	H12	111.294
C5	C3	H8	133.499	C5	C4	C6	127.265
H10	C6	H11	107.775	H10	C6	H12	107.775
H11	C6	H12	107.351

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

using model chemistry: B3PW91/TZVP

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	-0.120
2	C	-0.109
3	C	-0.049
4	C	0.076
5	C	-0.151
6	C	-0.424
7	H	0.120
8	H	0.126
9	H	0.127
10	H	0.131
11	H	0.137
12	H	0.137

	x	y	z	Total
	0.475	0.880	0.000	0.999
CHELPG
AIM
ESP

	x	y	z
x	9.071	-0.082	0.000
y	-0.082	10.184	0.000
z	0.000	0.000	5.715

<r²>	143.217
(<r²>)^1/2	11.967

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

using model chemistry: B3PW91/TZVP

States and conformations

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