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	hartrees
Energy at 0K	-2685.751648
Energy at 298.15K	-2685.755661
HF Energy	-2685.751648
Nuclear repulsion energy	145.505693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2939	18.29
2	A'	2023	1838	602.47
3	A'	1439	1307	122.37
4	A'	704	640	210.97
5	A'	400	363	10.08
6	A"	1030	936	0.61

Atom	x (Å)	y (Å)
C1	0.371	-1.201
O2	-0.458	-2.006
H3	1.442	-1.375
Br4	0.000	0.704

	C1	O2	H3	Br4
C1		1.1554	1.0848	1.9410
O2	1.1554		2.0018	2.7486
H3	1.0848	2.0018		2.5298
Br4	1.9410	2.7486	2.5298

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.629		O2	C1	Br4	123.149
H3	C1	Br4	110.222

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

using model chemistry: HF/TZVP

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	0.324
2	O	-0.280
3	H	0.116
4	Br	-0.160

	x	y	z	Total
	2.141	0.043	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	3.632	-0.049	0.000
y	-0.049	6.719	0.000
z	0.000	0.000	2.628

<r²>	83.437
(<r²>)^1/2	9.134