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	hartrees
Energy at 0K	-2687.568029
Energy at 298.15K	-2687.571890
HF Energy	-2687.568029
Nuclear repulsion energy	142.053530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2970	2943	23.71
2	A'	1823	1806	417.13
3	A'	1242	1231	47.62
4	A'	617	611	152.77
5	A'	341	337	14.18
6	A"	870	862	6.05

Atom	x (Å)	y (Å)
C1	0.376	-1.228
O2	-0.466	-2.063
H3	1.472	-1.374
Br4	0.000	0.721

	C1	O2	H3	Br4
C1		1.1857	1.1056	1.9852
O2	1.1857		2.0567	2.8230
H3	1.1056	2.0567		2.5602
Br4	1.9852	2.8230	2.5602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.664		O2	C1	Br4	123.853
H3	C1	Br4	108.482

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

using model chemistry: PBEPBE/6-311G**

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	0.057
2	O	-0.159
3	H	0.163
4	Br	-0.061

	x	y	z	Total
	1.742	-0.247	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	3.560	-0.187	0.000
y	-0.187	7.492	0.000
z	0.000	0.000	2.387

<r²>	0.000
(<r²>)^1/2	0.000