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	hartrees
Energy at 0K	-574.206223
Energy at 298.15K	-574.207342
HF Energy	-574.206223
Nuclear repulsion energy	87.768694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	2953	15.58
2	A'	1845	1785	388.37
3	A'	1321	1278	28.92
4	A'	717	694	213.54
5	A'	446	431	14.40
6	A"	947	916	2.71

Atom	x (Å)	y (Å)
C1	0.000	0.798
O2	1.118	1.172
Cl3	-0.473	-0.917
H4	-0.894	1.431

	C1	O2	Cl3	H4
C1		1.1785	1.7799	1.0953
O2	1.1785		2.6262	2.0284
Cl3	1.7799	2.6262		2.3858
H4	1.0953	2.0284	2.3858

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	Cl3	123.909		O2	C1	H4	126.237
Cl3	C1	H4	109.854

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

using model chemistry: B3LYPultrafine/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	0.071
2	O	-0.372
3	Cl	-0.083
4	H	0.384

	x	y	z	Total
	-1.718	0.711	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	4.876	0.930	0.000
y	0.930	6.071	0.000
z	0.000	0.000	3.478

<r²>	61.207
(<r²>)^1/2	7.823