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	hartrees
Energy at 0K	-574.202216
Energy at 298.15K	-574.203338
HF Energy	-574.202216
Nuclear repulsion energy	87.952965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	2936	21.69
2	A'	1847	1778	375.64
3	A'	1328	1278	29.26
4	A'	724	697	211.16
5	A'	449	432	13.55
6	A"	952	917	2.18

Atom	x (Å)	y (Å)
C1	0.000	0.796
O2	1.117	1.170
Cl3	-0.473	-0.916
H4	-0.894	1.430

	C1	O2	Cl3	H4
C1		1.1778	1.7760	1.0959
O2	1.1778		2.6228	2.0278
Cl3	1.7760	2.6228		2.3829
H4	1.0959	2.0278	2.3829

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	Cl3	123.961		O2	C1	H4	126.172
Cl3	C1	H4	109.866

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

using model chemistry: B3LYP/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	0.146
2	O	-0.175
3	Cl	-0.095
4	H	0.124

	x	y	z	Total
	-1.745	0.652	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	4.122	0.981	0.000
y	0.981	5.450	0.000
z	0.000	0.000	2.664

<r²>	60.878
(<r²>)^1/2	7.802