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	hartrees
Energy at 0K	-689.183176
Energy at 298.15K	-689.186839
HF Energy	-689.183176
Nuclear repulsion energy	263.300291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3209	0.10
2	A'	3215	3196	0.57
3	A'	3191	3172	1.74
4	A'	1562	1553	21.14
5	A'	1479	1471	56.55
6	A'	1366	1358	11.11
7	A'	1190	1183	6.26
8	A'	1171	1164	58.88
9	A'	1121	1114	2.93
10	A'	1050	1044	13.25
11	A'	988	982	26.28
12	A'	900	895	25.51
13	A'	863	858	0.88
14	A'	484	481	5.51
15	A'	305	303	0.33
16	A"	836	831	0.05
17	A"	766	761	20.68
18	A"	694	690	42.80
19	A"	605	602	3.30
20	A"	595	592	4.25
21	A"	218	216	1.57

Atom	x (Å)	y (Å)
C1	0.000	0.270
C2	1.322	-0.103
C3	1.307	-1.541
C4	-0.012	-1.919
O5	-0.832	-0.812
Cl6	-0.758	1.811
H7	2.186	0.566
H8	2.174	-2.209
H9	-0.532	-2.880

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3738	2.2334	2.1886	1.3643	1.7175	2.2059	3.2971	3.1939
C2	1.3738		1.4382	2.2531	2.2674	2.8268	1.0927	2.2714	3.3386
C3	2.2334	1.4382		1.3719	2.2596	3.9372	2.2835	1.0944	2.2744
C4	2.1886	2.2531	1.3719		1.3774	3.8037	3.3175	2.2055	1.0925
O5	1.3643	2.2674	2.2596	1.3774		2.6239	3.3173	3.3147	2.0894
Cl6	1.7175	2.8268	3.9372	3.8037	2.6239		3.1960	4.9755	4.6961
H7	2.2059	1.0927	2.2835	3.3175	3.3173	3.1960		2.7750	4.3887
H8	3.2971	2.2714	1.0944	2.2055	3.3147	4.9755	2.7750		2.7882
H9	3.1939	3.3386	2.2744	1.0925	2.0894	4.6961	4.3887	2.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.146	C1	C2	H7	126.467
C1	O5	C4	105.927	C2	C1	O5	111.803
C2	C1	Cl6	131.929	C2	C3	C4	106.578
C2	C3	H8	126.971	C3	C2	H7	128.387
C3	C4	O5	110.547	C3	C4	H9	134.394
C4	C3	H8	126.452	O5	C1	Cl6	116.267
O5	C4	H9	115.059

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.049
2	C	0.030
3	C	-0.007
4	C	0.096
5	O	-0.123
6	Cl	-0.040
7	H	-0.010
8	H	-0.007
9	H	0.010

	x	y	z	Total
	0.972	-1.053	0.000	1.433
CHELPG
AIM
ESP

	x	y	z
x	8.253	-1.285	0.000
y	-1.285	10.978	0.000
z	0.000	0.000	3.510

<r²>	181.634
(<r²>)^1/2	13.477

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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