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	hartrees
Energy at 0K	-269.068453
Energy at 298.15K	-269.075126
HF Energy	-269.068453
Nuclear repulsion energy	221.318370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3183	0.28
2	A'	3298	3173	0.40
3	A'	3270	3146	1.19
4	A'	3153	3033	13.76
5	A'	3054	2938	32.35
6	A'	1675	1611	2.04
7	A'	1566	1506	14.69
8	A'	1475	1419	6.31
9	A'	1425	1371	6.38
10	A'	1397	1344	0.39
11	A'	1296	1246	6.61
12	A'	1252	1204	3.08
13	A'	1233	1186	14.71
14	A'	1107	1065	21.38
15	A'	1062	1022	14.60
16	A'	1011	973	7.42
17	A'	977	940	1.74
18	A'	895	861	22.31
19	A'	652	627	2.01
20	A'	318	306	1.03
21	A"	3124	3005	14.42
22	A"	1452	1397	6.82
23	A"	1049	1009	3.08
24	A"	864	831	0.21
25	A"	792	762	49.78
26	A"	741	713	6.78
27	A"	631	607	0.31
28	A"	627	603	19.48
29	A"	268	258	3.31
30	A"	133	128	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.688	-1.458	0.000
C2	-1.076	-0.158	0.000
C3	0.665	-1.460	0.000
C4	0.000	0.679	0.000
C5	1.146	-0.188	0.000
C6	-0.010	2.171	0.000
H7	-2.148	0.017	0.000
H8	1.138	-2.437	0.000
H9	2.193	0.106	0.000
H10	-1.037	2.563	0.000
H11	0.504	2.576	0.886
H12	0.504	2.576	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3569	1.3527	2.2457	2.2313	3.6920	2.0753	2.0715	3.2786	4.0361	4.2992	4.2992
C2	1.3569		2.1736	1.3633	2.2224	2.5612	1.0859	3.1771	3.2795	2.7210	3.2798	3.2798
C3	1.3527	2.1736		2.2402	1.3601	3.6930	3.1765	1.0856	2.1884	4.3677	4.1355	4.1355
C4	2.2457	1.3633	2.2402		1.4375	1.4915	2.2473	3.3177	2.2666	2.1499	2.1534	2.1534
C5	2.2313	2.2224	1.3601	1.4375		2.6270	3.3003	2.2492	1.0873	3.5119	2.9731	2.9731
C6	3.6920	2.5612	3.6930	1.4915	2.6270		3.0344	4.7488	3.0191	1.0992	1.1016	1.1016
H7	2.0753	1.0859	3.1765	2.2473	3.3003	3.0344		4.1007	4.3414	2.7773	3.7899	3.7899
H8	2.0715	3.1771	1.0856	3.3177	2.2492	4.7488	4.1007		2.7538	5.4523	5.1305	5.1305
H9	3.2786	3.2795	2.1884	2.2666	1.0873	3.0191	4.3414	2.7538		4.0578	3.1208	3.1208
H10	4.0361	2.7210	4.3677	2.1499	3.5119	1.0992	2.7773	5.4523	4.0578		1.7774	1.7774
H11	4.2992	3.2798	4.1355	2.1534	2.9731	1.1016	3.7899	5.1305	3.1208	1.7774		1.7725
H12	4.2992	3.2798	4.1355	2.1534	2.9731	1.1016	3.7899	5.1305	3.1208	1.7774	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.291	O1	C2	H7	115.889
O1	C3	C5	110.673	O1	C3	H8	115.895
C2	O1	C3	106.675	C2	C4	C5	104.990
C2	C4	C6	127.515	C3	C5	C4	106.370
C3	C5	H9	126.452	C4	C2	H7	132.820
C4	C5	H9	127.177	C4	C6	H10	111.265
C4	C6	H11	111.399	C4	C6	H12	111.399
C5	C3	H8	133.432	C5	C4	C6	127.495
H10	C6	H11	107.726	H10	C6	H12	107.726
H11	C6	H12	107.120

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

using model chemistry: HSEh1PBE/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	-0.176
2	C	0.100
3	C	0.114
4	C	-0.163
5	C	-0.069
6	C	0.000
7	H	0.015
8	H	0.025
9	H	-0.009
10	H	0.043
11	H	0.060
12	H	0.060

	x	y	z	Total
	0.375	0.728	0.000	0.819
CHELPG
AIM
ESP

	x	y	z
x	8.609	-0.185	0.000
y	-0.185	9.759	0.000
z	0.000	0.000	4.380

<r²>	143.512
(<r²>)^1/2	11.980

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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