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	hartrees
Energy at 0K	-689.200100
Energy at 298.15K	-689.203741
HF Energy	-689.200100
Nuclear repulsion energy	263.152126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3210	0.25
2	A'	3215	3195	0.59
3	A'	3191	3172	1.71
4	A'	1552	1543	18.34
5	A'	1473	1464	59.68
6	A'	1359	1351	10.81
7	A'	1191	1184	2.88
8	A'	1160	1153	58.37
9	A'	1110	1103	3.61
10	A'	1045	1038	14.56
11	A'	991	985	26.10
12	A'	898	893	24.14
13	A'	862	857	1.14
14	A'	483	480	5.18
15	A'	301	300	0.64
16	A"	816	811	0.13
17	A"	754	749	25.06
18	A"	688	683	56.87
19	A"	598	595	3.52
20	A"	592	589	6.73
21	A"	214	213	1.82

Atom	x (Å)	y (Å)
C1	0.000	0.272
C2	1.323	-0.096
C3	1.316	-1.535
C4	-0.000	-1.923
O5	-0.826	-0.816
Cl6	-0.769	1.808
H7	2.182	0.577
H8	2.185	-2.198
H9	-0.512	-2.886

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3733	2.2354	2.1945	1.3664	1.7176	2.2029	3.2974	3.1991
C2	1.3733		1.4389	2.2553	2.2667	2.8289	1.0913	2.2711	3.3388
C3	2.2354	1.4389		1.3719	2.2595	3.9398	2.2831	1.0929	2.2723
C4	2.1945	2.2553	1.3719		1.3806	3.8087	3.3181	2.2027	1.0906
O5	1.3664	2.2667	2.2595	1.3806		2.6247	3.3150	3.3130	2.0935
Cl6	1.7176	2.8289	3.9398	3.8087	2.6247		3.1970	4.9768	4.7008
H7	2.2029	1.0913	2.2831	3.3181	3.3150	3.1970		2.7747	4.3871
H8	3.2974	2.2711	1.0929	2.2027	3.3130	4.9768	2.7747		2.7832
H9	3.1991	3.3388	2.2723	1.0906	2.0935	4.7008	4.3871	2.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.268	C1	C2	H7	126.325
C1	O5	C4	106.045	C2	C1	O5	111.651
C2	C1	Cl6	132.158	C2	C3	C4	106.688
C2	C3	H8	127.004	C3	C2	H7	128.408
C3	C4	O5	110.348	C3	C4	H9	134.347
C4	C3	H8	126.308	O5	C1	Cl6	116.191
O5	C4	H9	115.305

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

using model chemistry: PBEPBE/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	-0.340
2	C	1.204
3	C	1.037
4	C	0.074
5	O	-0.388
6	Cl	-0.197
7	H	-0.443
8	H	-0.479
9	H	-0.469

	x	y	z	Total
	1.167	-1.076	0.000	1.588
CHELPG
AIM
ESP

	x	y	z
x	10.013	-1.294	0.000
y	-1.294	12.751	0.000
z	0.000	0.000	6.424

<r²>	182.317
(<r²>)^1/2	13.502

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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