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	hartrees
Energy at 0K	-229.976674
Energy at 298.15K
HF Energy	-229.976674
Nuclear repulsion energy	160.413952

Atom	y (Å)	z (Å)
O1	0.000	1.164
C2	1.100	0.347
C3	-1.100	0.347
C4	0.717	-0.961
C5	-0.717	-0.961
H6	2.055	0.847
H7	-2.055	0.847
H8	1.372	-1.820
H9	-1.372	-1.820

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3699	1.3699	2.2423	2.2423	2.0795	2.0795	3.2839	3.2839
C2	1.3699		2.1994	1.3624	2.2387	1.0784	3.1943	2.1838	3.2868
C3	1.3699	2.1994		2.2387	1.3624	3.1943	1.0784	3.2868	2.1838
C4	2.2423	1.3624	2.2387		1.4348	2.2488	3.3098	1.0800	2.2589
C5	2.2423	2.2387	1.3624	1.4348		3.3098	2.2488	2.2589	1.0800
H6	2.0795	1.0784	3.1943	2.2488	3.3098		4.1105	2.7529	4.3423
H7	2.0795	3.1943	1.0784	3.3098	2.2488	4.1105		4.3423	2.7529
H8	3.2839	2.1838	3.2868	1.0800	2.2589	2.7529	4.3423		2.7435
H9	3.2839	3.2868	2.1838	2.2589	1.0800	4.3423	2.7529	2.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.306	O1	C2	H6	115.782
O1	C3	C5	110.306	O1	C3	H7	115.782
C2	O1	C3	106.793	C2	C4	C5	106.297
C2	C4	H8	126.407	C3	C5	C4	106.297
C3	C5	H9	126.407	C4	C2	H6	133.912
C4	C5	H9	127.296	C5	C3	H7	133.912
C5	C4	H8	127.296

Number	Element	Mulliken
1	O	-0.513
2	C	-0.326
3	C	-0.326
4	C	-0.518
5	C	-0.518
6	H	0.626
7	H	0.626
8	H	0.475
9	H	0.475

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B97D3/aug-cc-pVQZ

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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<r²>	81.944
(<r²>)^1/2	9.052

All results from a given calculation for C4H4O (Furan)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)