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	hartrees
Energy at 0K	-689.620239
Energy at 298.15K	-689.624069
HF Energy	-689.620239
Nuclear repulsion energy	265.524962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3185	0.26
2	A'	3308	3170	0.95
3	A'	3285	3148	1.64
4	A'	1625	1557	20.65
5	A'	1539	1475	63.55
6	A'	1417	1358	13.60
7	A'	1245	1194	21.09
8	A'	1224	1173	41.06
9	A'	1159	1111	4.82
10	A'	1097	1051	13.23
11	A'	1028	986	27.11
12	A'	940	901	26.39
13	A'	897	860	1.46
14	A'	503	482	4.91
15	A'	313	300	0.63
16	A"	869	833	0.22
17	A"	805	771	20.15
18	A"	738	707	64.80
19	A"	633	607	3.37
20	A"	614	589	7.28
21	A"	226	217	2.03

Atom	x (Å)	y (Å)
C1	0.000	0.267
C2	1.310	-0.098
C3	1.298	-1.531
C4	-0.008	-1.905
O5	-0.817	-0.806
Cl6	-0.757	1.796
H7	2.162	0.570
H8	2.156	-2.193
H9	-0.515	-2.860

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3597	2.2173	2.1715	1.3486	1.7062	2.1836	3.2711	3.1694
C2	1.3597		1.4332	2.2369	2.2417	2.8031	1.0825	2.2599	3.3114
C3	2.2173	1.4332		1.3591	2.2356	3.9103	2.2712	1.0839	2.2489
C4	2.1715	2.2369	1.3591		1.3638	3.7756	3.2916	2.1837	1.0819
O5	1.3486	2.2417	2.2356	1.3638		2.6029	3.2816	3.2805	2.0761
Cl6	1.7062	2.8031	3.9103	3.7756	2.6029		3.1665	4.9394	4.6626
H7	2.1836	1.0825	2.2712	3.2916	3.2816	3.1665		2.7626	4.3516
H8	3.2711	2.2599	1.0839	2.1837	3.2805	4.9394	2.7626		2.7538
H9	3.1694	3.3114	2.2489	1.0819	2.0761	4.6626	4.3516	2.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.074	C1	C2	H7	126.407
C1	O5	C4	106.372	C2	C1	O5	111.731
C2	C1	Cl6	131.881	C2	C3	C4	106.444
C2	C3	H8	127.193	C3	C2	H7	128.519
C3	C4	O5	110.379	C3	C4	H9	133.923
C4	C3	H8	126.363	O5	C1	Cl6	116.388
O5	C4	H9	115.698

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

using model chemistry: mPW1PW91/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	-0.298
2	C	1.043
3	C	0.873
4	C	0.108
5	O	-0.450
6	Cl	-0.199
7	H	-0.339
8	H	-0.377
9	H	-0.361

	x	y	z	Total
	1.233	-1.166	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	9.559	-1.192	0.000
y	-1.192	12.002	0.000
z	0.000	0.000	6.213

<r²>	179.419
(<r²>)^1/2	13.395

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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