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	hartrees
Energy at 0K	-574.100151
Energy at 298.15K	-574.101307
HF Energy	-574.100152
Nuclear repulsion energy	88.214072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2960	18.94
2	A'	1884	1793	406.77
3	A'	1354	1289	31.03
4	A'	761	724	225.37
5	A'	469	447	9.81
6	A"	962	916	3.47

Atom	x (Å)	y (Å)
C1	0.000	0.794
O2	1.127	1.157
Cl3	-0.478	-0.909
H4	-0.888	1.437

	C1	O2	Cl3	H4
C1		1.1846	1.7686	1.0966
O2	1.1846		2.6170	2.0350
Cl3	1.7686	2.6170		2.3813
H4	1.0966	2.0350	2.3813

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	Cl3	123.573		O2	C1	H4	126.220
Cl3	C1	H4	110.206

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.015
2	O	-0.229
3	Cl	0.043
4	H	0.200

	x	y	z	Total
	-1.878	0.710	0.000	2.008
CHELPG
AIM
ESP

	x	y	z
x	4.081	1.065	0.000
y	1.065	5.318	0.000
z	0.000	0.000	2.372

<r²>	0.000
(<r²>)^1/2	0.000