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	hartrees
Energy at 0K	-35.549425
Energy at 298.15K	-35.553286
HF Energy	-35.549425
Nuclear repulsion energy	30.335463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3002	28.63
2	A'	1709	1655	433.94
3	A'	1293	1253	66.01
4	A'	612	593	159.82
5	A'	347	336	9.02
6	A"	877	849	14.75

Atom	x (Å)	y (Å)
C1	0.390	-1.244
O2	-0.478	-2.104
H3	1.483	-1.401
Br4	0.000	0.734

	C1	O2	H3	Br4
C1		1.2218	1.1040	2.0159
O2	1.2218		2.0825	2.8776
H3	1.1040	2.0825		2.5998
Br4	2.0159	2.8776	2.5998

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.051		O2	C1	Br4	123.574
H3	C1	Br4	109.374

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

using model chemistry: B3LYP/CEP-31G

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	-0.280
2	O	-0.006
3	H	0.241
4	Br	0.045

	x	y	z	Total
	2.343	0.005	0.000	2.343
CHELPG
AIM
ESP

	x	y	z
x	2.484	-0.151	0.000
y	-0.151	7.569	0.000
z	0.000	0.000	1.375

<r²>	0.000
(<r²>)^1/2	0.000