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	hartrees
Energy at 0K	-689.736205
Energy at 298.15K	-689.740025
HF Energy	-689.736205
Nuclear repulsion energy	265.411996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3176	0.05
2	A'	3269	3161	0.39
3	A'	3248	3140	2.14
4	A'	1602	1548	19.29
5	A'	1506	1456	60.34
6	A'	1404	1357	15.68
7	A'	1250	1208	5.71
8	A'	1193	1153	45.07
9	A'	1138	1100	10.30
10	A'	1082	1046	18.73
11	A'	1026	992	23.10
12	A'	934	903	28.58
13	A'	900	870	2.29
14	A'	490	474	5.49
15	A'	313	302	0.48
16	A"	886	857	0.09
17	A"	816	789	20.87
18	A"	738	713	57.07
19	A"	638	617	3.18
20	A"	616	595	6.99
21	A"	226	219	1.89

Atom	x (Å)	y (Å)
C1	0.000	0.267
C2	1.305	-0.097
C3	1.299	-1.529
C4	0.000	-1.911
O5	-0.816	-0.812
Cl6	-0.759	1.800
H7	2.153	0.563
H8	2.155	-2.180
H9	-0.500	-2.861

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3548	2.2162	2.1773	1.3528	1.7110	2.1729	3.2609	3.1675
C2	1.3548		1.4320	2.2340	2.2385	2.8035	1.0747	2.2500	3.3009
C3	2.2162	1.4320		1.3532	2.2333	3.9138	2.2603	1.0761	2.2378
C4	2.1773	2.2340	1.3532		1.3689	3.7876	3.2793	2.1718	1.0740
O5	1.3528	2.2385	2.2333	1.3689		2.6128	3.2721	3.2716	2.0735
Cl6	1.7110	2.8035	3.9138	3.7876	2.6128		3.1632	4.9333	4.6685
H7	2.1729	1.0747	2.2603	3.2793	3.2721	3.1632		2.7439	4.3316
H8	3.2609	2.2500	1.0761	2.1718	3.2716	4.9333	2.7439		2.7409
H9	3.1675	3.3009	2.2378	1.0740	2.0735	4.6685	4.3316	2.7409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.327	C1	C2	H7	126.477
C1	O5	C4	106.256	C2	C1	O5	111.536
C2	C1	Cl6	131.912	C2	C3	C4	106.627
C2	C3	H8	126.983	C3	C2	H7	128.196
C3	C4	O5	110.254	C3	C4	H9	134.113
C4	C3	H8	126.390	O5	C1	Cl6	116.552
O5	C4	H9	115.633

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

using model chemistry: B3LYPultrafine/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	0.141
2	C	-0.156
3	C	-0.141
4	C	-0.023
5	O	-0.143
6	Cl	-0.072
7	H	0.136
8	H	0.125
9	H	0.134

	x	y	z	Total
	1.182	-1.146	0.000	1.646
CHELPG
AIM
ESP

	x	y	z
x	8.825	-1.247	0.000
y	-1.247	11.285	0.000
z	0.000	0.000	4.840

<r²>	179.719
(<r²>)^1/2	13.406

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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