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	hartrees
Energy at 0K	-689.266515
Energy at 298.15K
HF Energy	-689.266515
Nuclear repulsion energy	261.738965

Atom	x (Å)	y (Å)
C1	-1.032	-0.613
C2	0.000	0.286
C3	1.220	-0.481
C4	0.818	-1.782
O5	-0.548	-1.877
Cl6	-0.185	1.991
H7	-2.105	-0.461
H8	2.237	-0.105
H9	1.356	-2.722

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3688	2.2551	2.1880	1.3528	2.7385	1.0844	3.3078	3.1858
C2	1.3688		1.4407	2.2241	2.2315	1.7145	2.2339	2.2708	3.3000
C3	2.2551	1.4407		1.3615	2.2525	2.8427	3.3248	1.0846	2.2454
C4	2.1880	2.2241	1.3615		1.3697	3.9037	3.2081	2.1966	1.0833
O5	1.3528	2.2315	2.2525	1.3697		3.8847	2.1047	3.3010	2.0837
Cl6	2.7385	1.7145	2.8427	3.9037	3.8847		3.1143	3.2024	4.9585
H7	1.0844	2.2339	3.3248	3.2081	2.1047	3.1143		4.3567	4.1347
H8	3.3078	2.2708	1.0846	2.1966	3.3010	3.2024	4.3567		2.7614
H9	3.1858	3.3000	2.2454	1.0833	2.0837	4.9585	4.1347	2.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	106.740	C1	C2	Cl6	124.906
C1	O5	C4	106.959	C2	C1	O5	110.151
C2	C1	H7	130.821	C2	C3	C4	105.028
C2	C3	H8	127.542	C3	C2	Cl6	128.354
C3	C4	O5	111.121	C3	C4	H9	133.074
C4	C3	H8	127.430	O5	C1	H7	119.027
O5	C4	H9	115.805

Number	Element	Mulliken
1	C	-0.020
2	C	0.029
3	C	-0.148
4	C	-0.008
5	O	-0.156
6	Cl	-0.089
7	H	0.134
8	H	0.122
9	H	0.137

All results from a given calculation for C₄H₃ClO (Furan,3-chloro)

using model chemistry: PBEPBE/Def2TZVPP

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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	x	y	z	Total
	0.416	-0.978	0.000	1.063
CHELPG
AIM
ESP

	x	y	z
x	9.067	-0.292	0.000
y	-0.292	11.637	0.000
z	0.000	0.000	5.450

<r²>	185.255
(<r²>)^1/2	13.611

All results from a given calculation for C4H3ClO (Furan,3-chloro)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₃ClO (Furan,3-chloro)