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	hartrees
Energy at 0K	-689.593335
Energy at 298.15K	-689.597020
HF Energy	-689.593335
Nuclear repulsion energy	261.885710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3195	0.80
2	A'	3230	3188	0.30
3	A'	3207	3165	0.20
4	A'	1546	1526	19.95
5	A'	1478	1459	3.60
6	A'	1361	1343	8.56
7	A'	1226	1210	1.81
8	A'	1189	1173	47.32
9	A'	1144	1129	7.40
10	A'	1064	1050	16.50
11	A'	1009	996	10.74
12	A'	936	924	35.29
13	A'	867	856	27.84
14	A'	470	464	2.69
15	A'	293	290	0.59
16	A"	825	814	1.73
17	A"	744	734	69.53
18	A"	684	675	3.49
19	A"	610	603	0.27
20	A"	595	588	20.97
21	A"	244	240	0.55

Atom	x (Å)	y (Å)
C1	-1.101	-0.526
C2	0.000	0.281
C3	1.154	-0.568
C4	0.668	-1.841
O5	-0.701	-1.834
Cl6	0.007	2.000
H7	-2.162	-0.338
H8	2.188	-0.257
H9	1.132	-2.815

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3653	2.2551	2.2042	1.3673	2.7585	1.0776	3.2996	3.1973
C2	1.3653		1.4324	2.2246	2.2278	1.7187	2.2491	2.2530	3.2962
C3	2.2551	1.4324		1.3623	2.2453	2.8120	3.3238	1.0795	2.2470
C4	2.2042	2.2246	1.3623		1.3691	3.8970	3.2044	2.1943	1.0787
O5	1.3673	2.2278	2.2453	1.3691		3.8983	2.0907	3.2905	2.0787
Cl6	2.7585	1.7187	2.8120	3.8970	3.8983		3.1896	3.1384	4.9441
H7	1.0776	2.2491	3.3238	3.2044	2.0907	3.1896		4.3505	4.1209
H8	3.2996	2.2530	1.0795	2.1943	3.2905	3.1384	4.3505		2.7666
H9	3.1973	3.2962	2.2470	1.0787	2.0787	4.9441	4.1209	2.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	106.947	C1	C2	Cl6	124.962
C1	O5	C4	107.456	C2	C1	O5	109.727
C2	C1	H7	131.109	C2	C3	C4	105.101
C2	C3	H8	127.483	C3	C2	Cl6	128.091
C3	C4	O5	110.768	C3	C4	H9	133.249
C4	C3	H8	127.415	O5	C1	H7	119.163
O5	C4	H9	115.983

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.226
2	C	0.582
3	C	-0.139
4	C	0.034
5	O	-0.557
6	Cl	-0.118
7	H	0.149
8	H	0.134
9	H	0.143

	x	y	z	Total
	0.436	-1.011	0.000	1.101
CHELPG
AIM
ESP

	x	y	z
x	9.711	-0.290	0.000
y	-0.290	12.259	0.000
z	0.000	0.000	6.331

<r²>	185.149
(<r²>)^1/2	13.607

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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