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	hartrees
Energy at 0K	-269.142854
Energy at 298.15K	-269.149548
HF Energy	-269.142854
Nuclear repulsion energy	220.278930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3216	0.20
2	A'	3361	3206	0.16
3	A'	3314	3160	2.12
4	A'	3168	3021	17.48
5	A'	3071	2929	30.91
6	A'	1681	1603	2.85
7	A'	1560	1488	12.09
8	A'	1544	1472	6.93
9	A'	1471	1403	4.73
10	A'	1433	1367	6.20
11	A'	1303	1242	0.44
12	A'	1276	1217	1.64
13	A'	1203	1147	18.39
14	A'	1100	1049	5.99
15	A'	1049	1001	29.08
16	A'	1044	996	2.35
17	A'	996	950	1.78
18	A'	888	847	29.01
19	A'	653	623	2.62
20	A'	327	311	0.95
21	A"	3140	2994	20.48
22	A"	1534	1463	9.36
23	A"	1104	1053	6.05
24	A"	905	863	0.81
25	A"	809	772	66.95
26	A"	770	734	9.41
27	A"	636	606	4.08
28	A"	617	589	22.86
29	A"	272	260	2.62
30	A"	124	119	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.712	-1.459	0.000
C2	-1.097	-0.128	0.000
C3	0.669	-1.475	0.000
C4	0.000	0.679	0.000
C5	1.142	-0.202	0.000
C6	0.026	2.171	0.000
H7	-2.155	0.055	0.000
H8	1.128	-2.446	0.000
H9	2.177	0.096	0.000
H10	-0.985	2.583	0.000
H11	0.544	2.560	0.881
H12	0.544	2.560	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3859	1.3816	2.2541	2.2401	3.7042	2.0918	2.0874	3.2811	4.0521	4.3023	4.3023
C2	1.3859		2.2214	1.3617	2.2400	2.5579	1.0736	3.2124	3.2811	2.7137	3.2700	3.2700
C3	1.3816	2.2214		2.2561	1.3579	3.7023	3.2122	1.0732	2.1776	4.3829	4.1323	4.1323
C4	2.2541	1.3617	2.2561		1.4427	1.4916	2.2430	3.3222	2.2535	2.1437	2.1469	2.1469
C5	2.2401	2.2400	1.3579	1.4427		2.6224	3.3066	2.2435	1.0770	3.5048	2.9605	2.9605
C6	3.7042	2.5579	3.7023	1.4916	2.6224		3.0376	4.7460	2.9883	1.0914	1.0938	1.0938
H7	2.0918	1.0736	3.2122	2.2430	3.3066	3.0376		4.1265	4.3315	2.7856	3.7855	3.7855
H8	2.0874	3.2124	1.0732	3.3222	2.2435	4.7460	4.1265		2.7500	5.4548	5.1161	5.1161
H9	3.2811	3.2811	2.1776	2.2535	1.0770	2.9883	4.3315	2.7500		4.0225	3.0843	3.0843
H10	4.0521	2.7137	4.3829	2.1437	3.5048	1.0914	2.7856	5.4548	4.0225		1.7643	1.7643
H11	4.3023	3.2700	4.1323	2.1469	2.9605	1.0938	3.7855	5.1161	3.0843	1.7643		1.7620
H12	4.3023	3.2700	4.1323	2.1469	2.9605	1.0938	3.7855	5.1161	3.0843	1.7643	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.240	O1	C2	H7	115.949
O1	C3	C5	109.710	O1	C3	H8	115.932
C2	O1	C3	106.771	C2	C4	C5	105.981
C2	C4	C6	127.340	C3	C5	C4	107.297
C3	C5	H9	126.466	C4	C2	H7	133.811
C4	C5	H9	126.237	C4	C6	H10	111.243
C4	C6	H11	111.357	C4	C6	H12	111.357
C5	C3	H8	134.358	C5	C4	C6	126.679
H10	C6	H11	107.687	H10	C6	H12	107.687
H11	C6	H12	107.311

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

using model chemistry: B1B95/6-31G

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	-0.503
2	C	0.071
3	C	0.066
4	C	-0.028
5	C	-0.172
6	C	-0.505
7	H	0.191
8	H	0.194
9	H	0.171
10	H	0.165
11	H	0.175
12	H	0.175

	x	y	z	Total
	0.743	1.210	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	8.090	-0.085	0.000
y	-0.085	9.059	0.000
z	0.000	0.000	3.749

<r²>	144.227
(<r²>)^1/2	12.009

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

using model chemistry: B1B95/6-31G

States and conformations

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