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	hartrees
Energy at 0K	-689.265042
Energy at 298.15K	-689.268870
HF Energy	-689.265042
Nuclear repulsion energy	266.383611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3176	0.16
2	A'	3294	3158	0.27
3	A'	3274	3138	2.70
4	A'	1632	1564	24.81
5	A'	1541	1477	62.87
6	A'	1428	1369	16.04
7	A'	1259	1207	22.10
8	A'	1231	1180	46.44
9	A'	1171	1123	7.71
10	A'	1107	1061	14.90
11	A'	1038	995	25.57
12	A'	948	908	31.07
13	A'	904	867	1.30
14	A'	505	484	5.37
15	A'	318	305	0.56
16	A"	869	833	0.01
17	A"	802	768	25.39
18	A"	738	707	62.97
19	A"	641	614	5.50
20	A"	617	591	6.57
21	A"	227	217	2.45

Atom	x (Å)	y (Å)
C1	0.000	0.264
C2	1.304	-0.105
C3	1.285	-1.534
C4	-0.019	-1.898
O5	-0.820	-0.800
Cl6	-0.742	1.796
H7	2.158	0.554
H8	2.137	-2.197
H9	-0.535	-2.844

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3551	2.2105	2.1623	1.3443	1.7015	2.1774	3.2601	3.1542
C2	1.3551		1.4293	2.2281	2.2350	2.7924	1.0787	2.2521	3.2991
C3	2.2105	1.4293		1.3541	2.2295	3.8983	2.2629	1.0799	2.2425
C4	2.1623	2.2281	1.3541		1.3585	3.7634	3.2787	2.1775	1.0777
O5	1.3443	2.2350	2.2295	1.3585		2.5973	3.2717	3.2709	2.0633
Cl6	1.7015	2.7924	3.8983	3.7634	2.5973		3.1549	4.9227	4.6442
H7	2.1774	1.0787	2.2629	3.2787	3.2717	3.1549		2.7507	4.3356
H8	3.2601	2.2521	1.0799	2.1775	3.2709	4.9227	2.7507		2.7499
H9	3.1542	3.2991	2.2425	1.0777	2.0633	4.6442	4.3356	2.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.073	C1	C2	H7	126.552
C1	O5	C4	106.266	C2	C1	O5	111.783
C2	C1	Cl6	131.679	C2	C3	C4	106.326
C2	C3	H8	127.118	C3	C2	H7	128.375
C3	C4	O5	110.553	C3	C4	H9	134.174
C4	C3	H8	126.556	O5	C1	Cl6	116.538
O5	C4	H9	115.273

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

using model chemistry: PBE1PBE/6-311G*

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	0.111
2	C	-0.223
3	C	-0.272
4	C	-0.046
5	O	-0.212
6	Cl	-0.043
7	H	0.232
8	H	0.220
9	H	0.235

	x	y	z	Total
	1.260	-1.263	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	8.031	-1.301	0.000
y	-1.301	10.487	0.000
z	0.000	0.000	3.727

<r²>	178.362
(<r²>)^1/2	13.355

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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