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	hartrees
Energy at 0K	-55.182051
Energy at 298.15K	-55.185735
HF Energy	-55.182051
Nuclear repulsion energy	107.288499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3205	0.34
2	A'	3262	3179	0.29
3	A'	3237	3155	4.72
4	A'	1567	1527	21.01
5	A'	1476	1438	63.59
6	A'	1372	1337	13.77
7	A'	1234	1202	8.62
8	A'	1164	1134	39.86
9	A'	1113	1085	27.10
10	A'	1036	1010	14.56
11	A'	1010	984	29.90
12	A'	896	874	23.72
13	A'	883	860	10.86
14	A'	461	449	5.03
15	A'	289	282	0.51
16	A"	895	872	0.16
17	A"	833	812	28.29
18	A"	747	728	86.35
19	A"	590	575	6.26
20	A"	583	568	0.00
21	A"	208	203	2.97

Atom	x (Å)	y (Å)
C1	0.000	0.267
C2	1.336	-0.070
C3	1.376	-1.528
C4	0.072	-1.976
O5	-0.811	-0.871
Cl6	-0.838	1.840
H7	2.172	0.613
H8	2.264	-2.144
H9	-0.404	-2.943

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3775	2.2616	2.2435	1.3968	1.7828	2.1992	3.3076	3.2352
C2	1.3775		1.4587	2.2864	2.2907	2.8939	1.0797	2.2727	3.3586
C3	2.2616	1.4587		1.3783	2.2832	4.0309	2.2843	1.0811	2.2736
C4	2.2435	2.2864	1.3783		1.4142	3.9229	3.3330	2.1986	1.0783
O5	1.3968	2.2907	2.2832	1.4142		2.7111	3.3311	3.3282	2.1119
Cl6	1.7828	2.8939	4.0309	3.9229	2.7111		3.2506	5.0500	4.8030
H7	2.1992	1.0797	2.2843	3.3330	3.3311	3.2506		2.7589	4.3909
H8	3.3076	2.2727	1.0811	2.1986	3.3282	5.0500	2.7589		2.7851
H9	3.2352	3.3586	2.2736	1.0783	2.1119	4.8030	4.3909	2.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.734	C1	C2	H7	126.601
C1	O5	C4	105.901	C2	C1	O5	111.320
C2	C1	Cl6	132.200	C2	C3	C4	107.360
C2	C3	H8	126.325	C3	C2	H7	127.665
C3	C4	O5	109.684	C3	C4	H9	135.139
C4	C3	H8	126.315	O5	C1	Cl6	116.480
O5	C4	H9	115.177

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

using model chemistry: B3LYP/CEP-121G

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	-0.277
2	C	-0.096
3	C	-0.093
4	C	-0.192
5	O	-0.128
6	Cl	0.169
7	H	0.216
8	H	0.199
9	H	0.201

	x	y	z	Total
	1.970	-1.429	0.000	2.434
CHELPG
AIM
ESP

	x	y	z
x	8.420	-1.431	0.000
y	-1.431	10.803	0.000
z	0.000	0.000	3.790

<r²>	125.291
(<r²>)^1/2	11.193

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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