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	hartrees
Energy at 0K	-681.334208
Energy at 298.15K	-681.337730
HF Energy	-681.334208
Nuclear repulsion energy	259.775937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3162	30.67
2	A'	3569	3149	30.83
3	A'	3544	3126	23.26
4	A'	1743	1537	22.84
5	A'	1626	1435	30.07
6	A'	1521	1341	20.46
7	A'	1371	1210	35.29
8	A'	1296	1143	10.03
9	A'	1215	1072	2.23
10	A'	1169	1031	5.65
11	A'	1095	966	6.63
12	A'	963	849	21.07
13	A'	930	820	1.39
14	A'	514	453	3.11
15	A'	295	260	0.44
16	A"	947	835	0.09
17	A"	874	771	8.06
18	A"	781	689	30.73
19	A"	634	559	0.25
20	A"	604	533	1.34
21	A"	230	203	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.259
C2	1.330	-0.074
C3	1.363	-1.514
C4	0.065	-1.944
O5	-0.830	-0.866
Cl6	-0.820	1.825
H7	2.176	0.614
H8	2.256	-2.141
H9	-0.394	-2.937

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3713	2.2370	2.2046	1.3981	1.7680	2.2047	3.2940	3.2207
C2	1.3713		1.4408	2.2583	2.3010	2.8691	1.0901	2.2648	3.3426
C3	2.2370	1.4408		1.3679	2.2876	3.9902	2.2780	1.0906	2.2615
C4	2.2046	2.2583	1.3679		1.4018	3.8723	3.3168	2.2000	1.0939
O5	1.3981	2.3010	2.2876	1.4018		2.6910	3.3506	3.3395	2.1170
Cl6	1.7680	2.8691	3.9902	3.8723	2.6910		3.2320	5.0194	4.7816
H7	2.2047	1.0901	2.2780	3.3168	3.3506	3.2320		2.7558	4.3836
H8	3.2940	2.2648	1.0906	2.2000	3.3395	5.0194	2.7558		2.7675
H9	3.2207	3.3426	2.2615	1.0939	2.1170	4.7816	4.3836	2.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.378	C1	C2	H7	126.826
C1	O5	C4	103.879	C2	C1	O5	112.376
C2	C1	Cl6	131.704	C2	C3	C4	107.007
C2	C3	H8	126.380	C3	C2	H7	127.797
C3	C4	O5	111.360	C3	C4	H9	133.144
C4	C3	H8	126.613	O5	C1	Cl6	115.920
O5	C4	H9	115.496

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

using model chemistry: PBE1PBE/STO-3G

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	0.098
2	C	-0.111
3	C	-0.112
4	C	-0.001
5	O	-0.110
6	Cl	-0.082
7	H	0.108
8	H	0.101
9	H	0.110

	x	y	z	Total
	1.212	-1.721	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	4.752	-0.994	0.000
y	-0.994	6.617	0.000
z	0.000	0.000	0.795

<r²>	185.118
(<r²>)^1/2	13.606

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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