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	hartrees
Energy at 0K	-2685.274511
Energy at 298.15K	-2685.278401
HF Energy	-2685.274511
Nuclear repulsion energy	144.220748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2964	2933	23.43
2	A'	1813	1794	334.80
3	A'	1265	1252	31.75
4	A'	642	635	141.86
5	A'	354	350	7.45
6	A"	883	874	4.20

Atom	x (Å)	y (Å)
C1	0.375	-1.191
O2	-0.465	-2.036
H3	1.471	-1.347
Br4	0.000	0.708

	C1	O2	H3	Br4
C1		1.1911	1.1077	1.9358
O2	1.1911		2.0552	2.7833
H3	1.1077	2.0552		2.5274
Br4	1.9358	2.7833	2.5274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.733		O2	C1	Br4	124.026
H3	C1	Br4	109.241

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.054
2	O	-0.110
3	H	0.172
4	Br	-0.009

	x	y	z	Total
	1.548	0.039	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	4.483	-0.138	0.000
y	-0.138	7.412	0.000
z	0.000	0.000	3.526

<r²>	0.000
(<r²>)^1/2	0.000