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	hartrees
Energy at 0K	-47.722461
Energy at 298.15K	-47.729005
HF Energy	-47.722461
Nuclear repulsion energy	113.229639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3202	0.93
2	A'	3296	3192	1.14
3	A'	3253	3151	1.93
4	A'	3128	3029	37.51
5	A'	3036	2940	46.64
6	A'	1626	1575	2.33
7	A'	1511	1463	18.47
8	A'	1505	1457	3.79
9	A'	1439	1394	3.97
10	A'	1398	1354	4.98
11	A'	1265	1225	0.40
12	A'	1250	1210	2.82
13	A'	1167	1130	17.57
14	A'	1060	1027	6.05
15	A'	1017	985	21.17
16	A'	1005	973	17.93
17	A'	969	938	2.33
18	A'	860	833	25.76
19	A'	629	609	2.95
20	A'	308	298	1.09
21	A"	3103	3005	44.75
22	A"	1499	1451	11.29
23	A"	1073	1039	8.68
24	A"	913	885	6.56
25	A"	799	774	116.07
26	A"	757	733	11.66
27	A"	614	595	4.51
28	A"	588	570	21.13
29	A"	260	252	3.96
30	A"	121	117	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.713	-1.495	0.000
C2	-1.114	-0.143	0.000
C3	0.691	-1.500	0.000
C4	0.000	0.695	0.000
C5	1.169	-0.194	0.000
C6	0.004	2.218	0.000
H7	-2.184	0.028	0.000
H8	1.158	-2.479	0.000
H9	2.213	0.108	0.000
H10	-1.023	2.619	0.000
H11	0.523	2.615	0.891
H12	0.523	2.615	-0.891

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4097	1.4041	2.3032	2.2887	3.7812	2.1173	2.1144	3.3366	4.1259	4.3833	4.3833
C2	1.4097		2.2579	1.3944	2.2841	2.6122	1.0838	3.2584	3.3366	2.7643	3.3289	3.3289
C3	1.4041	2.2579		2.3012	1.3913	3.7807	3.2559	1.0846	2.2142	4.4617	4.2138	4.2138
C4	2.3032	1.3944	2.3012		1.4688	1.5226	2.2839	3.3784	2.2895	2.1794	2.1802	2.1802
C5	2.2887	2.2841	1.3913	1.4688		2.6784	3.3610	2.2850	1.0863	3.5665	3.0168	3.0168
C6	3.7812	2.6122	3.7807	1.5226	2.6784		3.0953	4.8362	3.0549	1.1025	1.1049	1.1049
H7	2.1173	1.0838	3.2559	2.2839	3.3610	3.0953		4.1780	4.3980	2.8396	3.8489	3.8489
H8	2.1144	3.2584	1.0846	3.3784	2.2850	4.8362	4.1780		2.7934	5.5451	5.2100	5.2100
H9	3.3366	3.3366	2.2142	2.2895	1.0863	3.0549	4.3980	2.7934		4.0963	3.1522	3.1522
H10	4.1259	2.7643	4.4617	2.1794	3.5665	1.1025	2.8396	5.5451	4.0963		1.7840	1.7840
H11	4.3833	3.3289	4.2138	2.1802	3.0168	1.1049	3.8489	5.2100	3.1522	1.7840		1.7813
H12	4.3833	3.3289	4.2138	2.1802	3.0168	1.1049	3.8489	5.2100	3.1522	1.7840	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.447	O1	C2	H7	115.620
O1	C3	C5	109.915	O1	C3	H8	115.739
C2	O1	C3	106.725	C2	C4	C5	105.803
C2	C4	C6	127.098	C3	C5	C4	107.110
C3	C5	H9	126.243	C4	C2	H7	133.933
C4	C5	H9	126.646	C4	C6	H10	111.236
C4	C6	H11	111.152	C4	C6	H12	111.152
C5	C3	H8	134.346	C5	C4	C6	127.100
H10	C6	H11	107.845	H10	C6	H12	107.845
H11	C6	H12	107.438

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

using model chemistry: B3LYP/CEP-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	-0.108
2	C	-0.410
3	C	-0.442
4	C	-0.004
5	C	-0.027
6	C	-0.401
7	H	0.314
8	H	0.286
9	H	0.338
10	H	0.163
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.832	1.392	0.000	1.621
CHELPG
AIM
ESP

	x	y	z
x	8.493	-0.025	0.000
y	-0.025	9.731	0.000
z	0.000	0.000	4.295

<r²>	122.204
(<r²>)^1/2	11.055

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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