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	hartrees
Energy at 0K	-574.154861
Energy at 298.15K	-574.155939
HF Energy	-574.154861
Nuclear repulsion energy	87.232742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2997	2951	20.44
2	A'	1799	1771	363.19
3	A'	1284	1265	22.94
4	A'	688	677	201.30
5	A'	425	419	19.42
6	A"	914	900	3.50

Atom	x (Å)	y (Å)
C1	0.000	0.811
O2	1.123	1.187
Cl3	-0.475	-0.929
H4	-0.908	1.429

	C1	O2	Cl3	H4
C1		1.1843	1.8034	1.0988
O2	1.1843		2.6515	2.0455
Cl3	1.8034	2.6515		2.3978
H4	1.0988	2.0455	2.3978

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	Cl3	123.796		O2	C1	H4	127.211
Cl3	C1	H4	108.993

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

using model chemistry: B97D3/aug-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	O	-0.354
3	Cl	-0.105
4	H	0.317

	x	y	z	Total
	-1.611	0.750	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	4.996	0.975	0.000
y	0.975	6.301	0.000
z	0.000	0.000	3.538

<r²>	61.673
(<r²>)^1/2	7.853