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	hartrees
Energy at 0K	-269.355813
Energy at 298.15K	-269.362447
HF Energy	-269.355813
Nuclear repulsion energy	220.423127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3183	0.57
2	A'	3272	3174	0.81
3	A'	3243	3146	1.95
4	A'	3112	3019	17.73
5	A'	3026	2935	35.42
6	A'	1648	1599	1.78
7	A'	1541	1495	13.90
8	A'	1471	1427	6.02
9	A'	1410	1368	2.69
10	A'	1397	1355	1.60
11	A'	1279	1241	5.78
12	A'	1250	1212	2.28
13	A'	1196	1160	15.75
14	A'	1087	1055	16.60
15	A'	1049	1018	18.46
16	A'	1008	978	6.19
17	A'	972	943	1.77
18	A'	888	862	22.95
19	A'	644	624	2.10
20	A'	318	309	0.97
21	A"	3081	2989	19.45
22	A"	1453	1409	5.63
23	A"	1052	1020	2.48
24	A"	858	832	0.60
25	A"	784	760	46.09
26	A"	732	710	5.36
27	A"	628	609	1.65
28	A"	620	601	15.77
29	A"	266	258	2.70
30	A"	130	126	0.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.694	-1.464	0.000
C2	-1.082	-0.154	0.000
C3	0.668	-1.467	0.000
C4	0.000	0.681	0.000
C5	1.149	-0.192	0.000
C6	-0.005	2.180	0.000
H7	-2.153	0.022	0.000
H8	1.139	-2.445	0.000
H9	2.196	0.103	0.000
H10	-1.031	2.576	0.000
H11	0.511	2.585	0.887
H12	0.511	2.585	-0.887

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3663	1.3620	2.2551	2.2405	3.7091	2.0827	2.0792	3.2886	4.0548	4.3172	4.3172
C2	1.3663		2.1870	1.3664	2.2313	2.5704	1.0861	3.1906	3.2881	2.7308	3.2902	3.2902
C3	1.3620	2.1870		2.2494	1.3633	3.7084	3.1897	1.0859	2.1917	4.3858	4.1509	4.1509
C4	2.2551	1.3664	2.2494		1.4433	1.4989	2.2518	3.3273	2.2711	2.1578	2.1617	2.1617
C5	2.2405	2.2313	1.3633	1.4433		2.6377	3.3096	2.2536	1.0878	3.5240	2.9841	2.9841
C6	3.7091	2.5704	3.7084	1.4989	2.6377		3.0450	4.7646	3.0262	1.1005	1.1031	1.1031
H7	2.0827	1.0861	3.1897	2.2518	3.3096	3.0450		4.1141	4.3504	2.7897	3.8017	3.8017
H8	2.0792	3.1906	1.0859	3.3273	2.2536	4.7646	4.1141		2.7595	5.4706	5.1465	5.1465
H9	3.2886	3.2881	2.1917	2.2711	1.0878	3.0262	4.3504	2.7595		4.0663	3.1283	3.1283
H10	4.0548	2.7308	4.3858	2.1578	3.5240	1.1005	2.7897	5.4706	4.0663		1.7793	1.7793
H11	4.3172	3.2902	4.1509	2.1617	2.9841	1.1031	3.8017	5.1465	3.1283	1.7793		1.7739
H12	4.3172	3.2902	4.1509	2.1617	2.9841	1.1031	3.8017	5.1465	3.1283	1.7793	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.217	O1	C2	H7	115.794
O1	C3	C5	110.594	O1	C3	H8	115.824
C2	O1	C3	106.566	C2	C4	C5	105.116
C2	C4	C6	127.488	C3	C5	C4	106.508
C3	C5	H9	126.443	C4	C2	H7	132.989
C4	C5	H9	127.049	C4	C6	H10	111.296
C4	C6	H11	111.451	C4	C6	H12	111.451
C5	C3	H8	133.582	C5	C4	C6	127.396
H10	C6	H11	107.696	H10	C6	H12	107.696
H11	C6	H12	107.038

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.170
2	C	0.101
3	C	0.127
4	C	-0.113
5	C	-0.033
6	C	0.057
7	H	-0.015
8	H	-0.004
9	H	-0.040
10	H	0.018
11	H	0.036
12	H	0.036

	x	y	z	Total
	0.392	0.741	0.000	0.839
CHELPG
AIM
ESP

	x	y	z
x	8.693	-0.197	0.000
y	-0.197	9.849	0.000
z	0.000	0.000	4.372

<r²>	144.641
(<r²>)^1/2	12.027

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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