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	hartrees
Energy at 0K	-689.289395
Energy at 298.15K	-689.293231
HF Energy	-689.289395
Nuclear repulsion energy	266.210789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3177	0.47
2	A'	3296	3163	1.56
3	A'	3275	3143	1.26
4	A'	1624	1559	22.87
5	A'	1535	1473	67.07
6	A'	1420	1363	17.22
7	A'	1256	1205	19.42
8	A'	1224	1174	46.64
9	A'	1166	1119	7.57
10	A'	1104	1060	14.57
11	A'	1035	993	27.08
12	A'	946	908	29.75
13	A'	904	867	0.97
14	A'	502	482	5.71
15	A'	318	305	0.53
16	A"	866	831	0.02
17	A"	810	777	20.42
18	A"	743	713	67.91
19	A"	637	612	5.02
20	A"	604	580	4.23
21	A"	228	219	2.43

Atom	x (Å)	y (Å)
C1	0.000	0.264
C2	1.303	-0.102
C3	1.289	-1.531
C4	-0.012	-1.902
O5	-0.817	-0.805
Cl6	-0.749	1.797
H7	2.155	0.557
H8	2.143	-2.189
H9	-0.519	-2.851

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3532	2.2092	2.1652	1.3452	1.7062	2.1745	3.2571	3.1579
C2	1.3532		1.4285	2.2283	2.2331	2.7955	1.0773	2.2496	3.2978
C3	2.2092	1.4285		1.3523	2.2271	3.9017	2.2604	1.0785	2.2385
C4	2.1652	2.2283	1.3523		1.3603	3.7711	3.2770	2.1737	1.0767
O5	1.3452	2.2331	2.2271	1.3603		2.6029	3.2689	3.2674	2.0679
Cl6	1.7062	2.7955	3.9017	3.7711	2.6029		3.1567	4.9243	4.6539
H7	2.1745	1.0773	2.2604	3.2770	3.2689	3.1567		2.7465	4.3319
H8	3.2571	2.2496	1.0785	2.1737	3.2674	4.9243	2.7465		2.7427
H9	3.1579	3.2978	2.2385	1.0767	2.0679	4.6539	4.3319	2.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.124	C1	C2	H7	126.560
C1	O5	C4	106.320	C2	C1	O5	111.700
C2	C1	Cl6	131.709	C2	C3	C4	106.482
C2	C3	H8	127.065	C3	C2	H7	128.316
C3	C4	O5	110.374	C3	C4	H9	134.009
C4	C3	H8	126.453	O5	C1	Cl6	116.591
O5	C4	H9	115.617

All results from a given calculation for C₄H₃ClO (Furan, 2-chloro)

using model chemistry: PBE1PBE/TZVP

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	C	-0.048
2	C	-0.053
3	C	-0.150
4	C	-0.072
5	O	-0.068
6	Cl	-0.050
7	H	0.156
8	H	0.143
9	H	0.142

	x	y	z	Total
	1.238	-1.160	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	8.535	-1.142	0.000
y	-1.142	10.683	0.000
z	0.000	0.000	4.887

<r²>	178.673
(<r²>)^1/2	13.367

All results from a given calculation for C4H3ClO (Furan, 2-chloro)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₄H₃ClO (Furan, 2-chloro)