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	hartrees
Energy at 0K	-2685.808714
Energy at 298.15K	-2685.812724
HF Energy	-2685.808714
Nuclear repulsion energy	145.959313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2914	14.55
2	A'	2010	1818	562.59
3	A'	1425	1289	100.92
4	A'	705	638	201.22
5	A'	401	363	7.42
6	A"	1030	932	1.58

Atom	x (Å)	y (Å)
C1	0.371	-1.195
O2	-0.458	-2.001
H3	1.441	-1.369
Br4	0.000	0.701

	C1	O2	H3	Br4
C1		1.1560	1.0843	1.9317
O2	1.1560		2.0011	2.7403
H3	1.0843	2.0011		2.5223
Br4	1.9317	2.7403	2.5223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.530		O2	C1	Br4	123.147
H3	C1	Br4	110.323

All results from a given calculation for COHBr (Formyl bromide)

using model chemistry: HF/daug-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	-0.121
2	O	-0.868
3	H	0.963
4	Br	0.026

	x	y	z	Total
	2.016	0.134	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	4.925	-0.015	0.000
y	-0.015	7.337	0.000
z	0.000	0.000	4.170

<r²>	82.996
(<r²>)^1/2	9.110