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	hartrees
Energy at 0K	-689.685203
Energy at 298.15K	-689.688953
HF Energy	-689.685203
Nuclear repulsion energy	264.185726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3188	0.02
2	A'	3278	3171	0.20
3	A'	3254	3148	2.79
4	A'	1597	1545	16.36
5	A'	1511	1461	62.36
6	A'	1400	1354	13.06
7	A'	1235	1195	3.81
8	A'	1191	1152	52.98
9	A'	1136	1099	7.43
10	A'	1074	1039	17.48
11	A'	1022	989	25.94
12	A'	919	889	26.64
13	A'	882	854	2.38
14	A'	491	475	5.29
15	A'	305	295	0.59
16	A"	853	825	0.05
17	A"	791	765	25.31
18	A"	723	699	59.59
19	A"	611	591	3.01
20	A"	603	584	5.72
21	A"	221	214	1.90

Atom	x (Å)	y (Å)
C1	0.000	0.270
C2	1.318	-0.086
C3	1.320	-1.523
C4	0.014	-1.916
O5	-0.815	-0.819
Cl6	-0.780	1.797
H7	2.166	0.589
H8	2.188	-2.174
H9	-0.488	-2.875

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3650	2.2263	2.1858	1.3597	1.7146	2.1893	3.2806	3.1825
C2	1.3650		1.4367	2.2468	2.2552	2.8188	1.0837	2.2625	3.3225
C3	2.2263	1.4367		1.3639	2.2486	3.9281	2.2744	1.0853	2.2579
C4	2.1858	2.2468	1.3639		1.3756	3.7967	3.3019	2.1892	1.0826
O5	1.3597	2.2552	2.2486	1.3756		2.6154	3.2965	3.2952	2.0825
Cl6	1.7146	2.8188	3.9281	3.7967	2.6154		3.1841	4.9578	4.6809
H7	2.1893	1.0837	2.2744	3.3019	3.2965	3.1841		2.7631	4.3634
H8	3.2806	2.2625	1.0853	2.1892	3.2952	4.9578	2.7631		2.7661
H9	3.1825	3.3225	2.2579	1.0826	2.0825	4.6809	4.3634	2.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.208	C1	C2	H7	126.390
C1	O5	C4	106.087	C2	C1	O5	111.723
C2	C1	Cl6	132.171	C2	C3	C4	106.657
C2	C3	H8	127.003	C3	C2	H7	128.402
C3	C4	O5	110.325	C3	C4	H9	134.387
C4	C3	H8	126.340	O5	C1	Cl6	116.106
O5	C4	H9	115.288

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

using model chemistry: TPSSh/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	-0.222
2	C	1.012
3	C	0.901
4	C	0.110
5	O	-0.448
6	Cl	-0.238
7	H	-0.349
8	H	-0.388
9	H	-0.378

	x	y	z	Total
	1.269	-1.168	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	9.760	-1.265	0.000
y	-1.265	12.280	0.000
z	0.000	0.000	6.271

<r²>	180.986
(<r²>)^1/2	13.453

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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