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	hartrees
Energy at 0K	-572.863734
Energy at 298.15K	-572.864964
HF Energy	-572.863734
Nuclear repulsion energy	89.492601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2934	22.80
2	A'	2013	1824	464.23
3	A'	1463	1326	50.90
4	A'	812	736	242.52
5	A'	507	459	6.84
6	A"	1074	974	0.27

Atom	x (Å)	y (Å)
C1	0.000	0.789
O2	1.103	1.142
Cl3	-0.468	-0.900
H4	-0.873	1.429

	C1	O2	Cl3	H4
C1		1.1584	1.7524	1.0830
O2	1.1584		2.5766	1.9972
Cl3	1.7524	2.5766		2.3643
H4	1.0830	1.9972	2.3643

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	Cl3	123.246		O2	C1	H4	125.980
Cl3	C1	H4	110.774

All results from a given calculation for COHCl (Formyl chloride)

using model chemistry: HF/Def2TZVPP

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	0.328
2	O	-0.306
3	Cl	-0.099
4	H	0.076

	x	y	z	Total
	-2.028	0.649	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	3.849	0.815	0.000
y	0.815	4.799	0.000
z	0.000	0.000	2.546

<r²>	59.318
(<r²>)^1/2	7.702