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	hartrees
Energy at 0K	-689.717404
Energy at 298.15K	-689.721186
HF Energy	-689.717404
Nuclear repulsion energy	264.812518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3173	0.29
2	A'	3275	3155	0.73
3	A'	3254	3135	1.64
4	A'	1601	1542	19.10
5	A'	1507	1451	66.39
6	A'	1402	1350	17.78
7	A'	1250	1204	6.75
8	A'	1190	1147	48.42
9	A'	1137	1095	12.88
10	A'	1080	1041	20.73
11	A'	1027	989	25.31
12	A'	935	901	30.25
13	A'	902	869	1.53
14	A'	487	469	6.43
15	A'	313	302	0.56
16	A"	863	831	0.01
17	A"	807	778	22.14
18	A"	733	707	64.40
19	A"	627	604	4.71
20	A"	601	579	4.31
21	A"	222	214	2.38

Atom	x (Å)	y (Å)
C1	0.000	0.264
C2	1.307	-0.095
C3	1.306	-1.529
C4	0.008	-1.916
O5	-0.814	-0.818
Cl6	-0.767	1.804
H7	2.154	0.568
H8	2.166	-2.176
H9	-0.491	-2.868

	C1	C2	C3	C4	O5	Cl6	H7	H8	H9
C1		1.3553	2.2173	2.1793	1.3539	1.7211	2.1757	3.2630	3.1700
C2	1.3553		1.4335	2.2366	2.2408	2.8123	1.0760	2.2517	3.3049
C3	2.2173	1.4335		1.3543	2.2354	3.9248	2.2620	1.0774	2.2409
C4	2.1793	2.2366	1.3543		1.3710	3.7998	3.2829	2.1743	1.0751
O5	1.3539	2.2408	2.2354	1.3710		2.6230	3.2761	3.2752	2.0752
Cl6	1.7211	2.8123	3.9248	3.7998	2.6230		3.1721	4.9448	4.6807
H7	2.1757	1.0760	2.2620	3.2829	3.2761	3.1721		2.7445	4.3365
H8	3.2630	2.2517	1.0774	2.1743	3.2752	4.9448	2.7445		2.7458
H9	3.1700	3.3049	2.2409	1.0751	2.0752	4.6807	4.3365	2.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.292	C1	C2	H7	126.601
C1	O5	C4	106.219	C2	C1	O5	111.608
C2	C1	Cl6	131.814	C2	C3	C4	106.666
C2	C3	H8	126.904	C3	C2	H7	128.107
C3	C4	O5	110.215	C3	C4	H9	134.241
C4	C3	H8	126.430	O5	C1	Cl6	116.577
O5	C4	H9	115.544

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

using model chemistry: B3LYPultrafine/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	-0.044
2	C	-0.042
3	C	-0.153
4	C	-0.044
5	O	-0.112
6	Cl	-0.041
7	H	0.153
8	H	0.140
9	H	0.142

	x	y	z	Total
	1.308	-1.157	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	8.677	-1.195	0.000
y	-1.195	10.875	0.000
z	0.000	0.000	4.940

<r²>	180.678
(<r²>)^1/2	13.442

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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