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	hartrees
Energy at 0K	-689.666116
Energy at 298.15K	-689.669955
HF Energy	-689.666116
Nuclear repulsion energy	266.201305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3165	0.39
2	A'	3301	3149	1.32
3	A'	3281	3130	1.33
4	A'	1625	1550	21.98
5	A'	1534	1464	67.40
6	A'	1421	1356	17.47
7	A'	1259	1201	15.39
8	A'	1222	1166	49.69
9	A'	1164	1111	8.15
10	A'	1104	1053	15.82
11	A'	1036	989	26.64
12	A'	947	904	30.16
13	A'	906	864	1.04
14	A'	501	478	5.85
15	A'	318	303	0.52
16	A"	869	829	0.02
17	A"	814	776	20.66
18	A"	745	710	66.68
19	A"	637	608	4.85
20	A"	606	578	4.31
21	A"	228	217	2.39

Atom	x (Å)	y (Å)
C1	0.000	0.263
C2	1.302	-0.101
C3	1.290	-1.530
C4	-0.009	-1.902
O5	-0.816	-0.806
Cl6	-0.750	1.797
H7	2.153	0.558
H8	2.144	-2.186
H9	-0.514	-2.851

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3524	2.2088	2.1656	1.3454	1.7074	2.1727	3.2552	3.1569
C2	1.3524		1.4284	2.2278	2.2324	2.7959	1.0759	2.2482	3.2959
C3	2.2088	1.4284		1.3514	2.2264	3.9025	2.2587	1.0771	2.2364
C4	2.1656	2.2278	1.3514		1.3607	3.7728	3.2749	2.1717	1.0752
O5	1.3454	2.2324	2.2264	1.3607		2.6044	3.2670	3.2655	2.0671
Cl6	1.7074	2.7959	3.9025	3.7728	2.6044		3.1564	4.9236	4.6545
H7	2.1727	1.0759	2.2587	3.2749	3.2670	3.1564		2.7438	4.3284
H8	3.2552	2.2482	1.0771	2.1717	3.2655	4.9236	2.7438		2.7402
H9	3.1569	3.2959	2.2364	1.0752	2.0671	4.6545	4.3284	2.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.145	C1	C2	H7	126.578
C1	O5	C4	106.314	C2	C1	O5	111.683
C2	C1	Cl6	131.710	C2	C3	C4	106.501
C2	C3	H8	127.043	C3	C2	H7	128.277
C3	C4	O5	110.357	C3	C4	H9	134.019
C4	C3	H8	126.456	O5	C1	Cl6	116.607
O5	C4	H9	115.625

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

using model chemistry: mPW1PW91/TZVP

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	-0.033
2	C	-0.052
3	C	-0.147
4	C	-0.059
5	O	-0.080
6	Cl	-0.053
7	H	0.150
8	H	0.137
9	H	0.137

	x	y	z	Total
	1.255	-1.169	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	8.512	-1.148	0.000
y	-1.148	10.656	0.000
z	0.000	0.000	4.878

<r²>	178.668
(<r²>)^1/2	13.367

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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