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	hartrees
Energy at 0K	-689.264396
Energy at 298.15K	-689.268082
HF Energy	-689.264396
Nuclear repulsion energy	264.387829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3193	0.04
2	A'	3202	3180	0.38
3	A'	3179	3157	1.97
4	A'	1553	1542	19.38
5	A'	1466	1456	56.79
6	A'	1364	1354	12.64
7	A'	1204	1196	3.72
8	A'	1161	1153	52.71
9	A'	1117	1109	5.51
10	A'	1051	1044	15.69
11	A'	998	992	24.18
12	A'	903	897	25.49
13	A'	869	863	1.57
14	A'	484	480	5.14
15	A'	305	303	0.46
16	A"	838	832	0.03
17	A"	770	765	24.37
18	A"	697	693	51.69
19	A"	612	607	4.04
20	A"	598	594	5.50
21	A"	219	217	1.71

Atom	x (Å)	y (Å)
C1	0.000	0.271
C2	1.313	-0.104
C3	1.299	-1.536
C4	-0.010	-1.915
O5	-0.829	-0.810
Cl6	-0.752	1.805
H7	2.170	0.559
H8	2.160	-2.197
H9	-0.521	-2.870

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3655	2.2256	2.1861	1.3623	1.7090	2.1894	3.2793	3.1839
C2	1.3655		1.4328	2.2436	2.2560	2.8125	1.0834	2.2579	3.3194
C3	2.2256	1.4328		1.3632	2.2490	3.9211	2.2692	1.0849	2.2566
C4	2.1861	2.2436	1.3632		1.3757	3.7938	3.2980	2.1883	1.0830
O5	1.3623	2.2560	2.2490	1.3757		2.6165	3.2973	3.2952	2.0832
Cl6	1.7090	2.8125	3.9211	3.7938	2.6165		3.1772	4.9494	4.6813
H7	2.1894	1.0834	2.2692	3.2980	3.2973	3.1772		2.7557	4.3592
H8	3.2793	2.2579	1.0849	2.1883	3.2952	4.9494	2.7557		2.7641
H9	3.1839	3.3194	2.2566	1.0830	2.0832	4.6813	4.3592	2.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.352	C1	C2	H7	126.386
C1	O5	C4	105.960	C2	C1	O5	111.588
C2	C1	Cl6	132.025	C2	C3	C4	106.699
C2	C3	H8	126.942	C3	C2	H7	128.262
C3	C4	O5	110.401	C3	C4	H9	134.275
C4	C3	H8	126.359	O5	C1	Cl6	116.387
O5	C4	H9	115.324

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.120
2	C	-0.142
3	C	-0.137
4	C	-0.021
5	O	-0.104
6	Cl	-0.064
7	H	0.119
8	H	0.110
9	H	0.120

	x	y	z	Total
	1.057	-1.060	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	9.021	-1.300	0.000
y	-1.300	11.757	0.000
z	0.000	0.000	4.908

<r²>	180.572
(<r²>)^1/2	13.438

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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