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	hartrees
Energy at 0K	-689.666599
Energy at 298.15K	-689.670371
HF Energy	-689.666599
Nuclear repulsion energy	264.072845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3197	0.37
2	A'	3276	3179	0.67
3	A'	3254	3158	1.77
4	A'	1598	1550	18.08
5	A'	1509	1464	63.91
6	A'	1396	1354	14.09
7	A'	1234	1197	5.52
8	A'	1191	1155	51.23
9	A'	1132	1099	6.55
10	A'	1075	1043	17.32
11	A'	1017	987	25.97
12	A'	928	901	26.79
13	A'	893	866	1.77
14	A'	489	475	5.49
15	A'	309	300	0.65
16	A"	860	834	0.26
17	A"	796	772	19.87
18	A"	726	705	63.22
19	A"	624	606	2.65
20	A"	609	591	8.05
21	A"	221	215	1.99

Atom	x (Å)	y (Å)
C1	0.000	0.267
C2	1.315	-0.094
C3	1.311	-1.533
C4	0.004	-1.918
O5	-0.816	-0.817
Cl6	-0.770	1.805
H7	2.167	0.576
H8	2.176	-2.188
H9	-0.499	-2.877

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3635	2.2269	2.1858	1.3572	1.7198	2.1886	3.2810	3.1839
C2	1.3635		1.4387	2.2465	2.2506	2.8201	1.0838	2.2646	3.3222
C3	2.2269	1.4387		1.3628	2.2449	3.9335	2.2756	1.0852	2.2550
C4	2.1858	2.2465	1.3628		1.3738	3.8031	3.3014	2.1884	1.0828
O5	1.3572	2.2506	2.2449	1.3738		2.6222	3.2924	3.2918	2.0848
Cl6	1.7198	2.8201	3.9335	3.8031	2.6222		3.1837	4.9625	4.6901
H7	2.1886	1.0838	2.2756	3.3014	3.2924	3.1837		2.7645	4.3625
H8	3.2810	2.2646	1.0852	2.1884	3.2918	4.9625	2.7645		2.7622
H9	3.1839	3.3222	2.2550	1.0828	2.0848	4.6901	4.3625	2.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.218	C1	C2	H7	126.456
C1	O5	C4	106.330	C2	C1	O5	111.625
C2	C1	Cl6	131.967	C2	C3	C4	106.588
C2	C3	H8	127.036	C3	C2	H7	128.326
C3	C4	O5	110.239	C3	C4	H9	134.137
C4	C3	H8	126.376	O5	C1	Cl6	116.408
O5	C4	H9	115.625

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

using model chemistry: B3LYPultrafine/aug-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	-0.448
2	C	1.332
3	C	1.092
4	C	0.146
5	O	-0.401
6	Cl	-0.155
7	H	-0.504
8	H	-0.543
9	H	-0.519

	x	y	z	Total
	1.283	-1.161	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	9.765	-1.237	0.000
y	-1.237	12.261	0.000
z	0.000	0.000	6.292

<r²>	181.536
(<r²>)^1/2	13.474

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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