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	hartrees
Energy at 0K	-686.087599
Energy at 298.15K	-686.091406
HF Energy	-686.087599
Nuclear repulsion energy	261.204670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3213	0.80
2	A'	3347	3196	2.28
3	A'	3320	3169	0.81
4	A'	1615	1541	29.77
5	A'	1513	1444	41.84
6	A'	1401	1338	20.25
7	A'	1278	1220	10.55
8	A'	1191	1137	35.33
9	A'	1148	1096	13.81
10	A'	1060	1012	16.56
11	A'	1039	992	15.39
12	A'	928	886	16.48
13	A'	911	870	22.17
14	A'	465	444	6.13
15	A'	279	267	0.17
16	A"	941	898	1.64
17	A"	886	846	23.83
18	A"	775	740	84.71
19	A"	649	619	0.46
20	A"	624	595	9.51
21	A"	230	220	3.11

Atom	x (Å)	y (Å)
C1	0.000	0.256
C2	1.307	-0.096
C3	1.323	-1.539
C4	0.030	-1.956
O5	-0.826	-0.846
Cl6	-0.779	1.841
H7	2.149	0.571
H8	2.198	-2.165
H9	-0.453	-2.914

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3537	2.2297	2.2118	1.3771	1.7660	2.1718	3.2696	3.2019
C2	1.3537		1.4428	2.2562	2.2614	2.8467	1.0739	2.2523	3.3222
C3	2.2297	1.4428		1.3592	2.2586	3.9801	2.2655	1.0756	2.2460
C4	2.2118	2.2562	1.3592		1.4017	3.8817	3.2978	2.1783	1.0726
O5	1.3771	2.2614	2.2586	1.4017		2.6870	3.2953	3.2994	2.1016
Cl6	1.7660	2.8467	3.9801	3.8817	2.6870		3.1913	4.9906	4.7659
H7	2.1718	1.0739	2.2655	3.2978	3.2953	3.1913		2.7362	4.3487
H8	3.2696	2.2523	1.0756	2.1783	3.2994	4.9906	2.7362		2.7543
H9	3.2019	3.3222	2.2460	1.0726	2.1016	4.7659	4.3487	2.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.707	C1	C2	H7	126.531
C1	O5	C4	105.486	C2	C1	O5	111.807
C2	C1	Cl6	131.243	C2	C3	C4	107.227
C2	C3	H8	126.230	C3	C2	H7	127.761
C3	C4	O5	109.773	C3	C4	H9	134.582
C4	C3	H8	126.544	O5	C1	Cl6	116.950
O5	C4	H9	115.645

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

using model chemistry: mPW1PW91/3-21G

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	0.005
2	C	-0.261
3	C	-0.280
4	C	0.050
5	O	-0.477
6	Cl	0.211
7	H	0.248
8	H	0.239
9	H	0.265

	x	y	z	Total
	1.694	-1.549	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	7.162	-1.294	0.000
y	-1.294	9.569	0.000
z	0.000	0.000	2.222

<r²>	185.284
(<r²>)^1/2	13.612

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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