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	hartrees
Energy at 0K	-2687.550257
Energy at 298.15K	-2687.554115
HF Energy	-2687.550257
Nuclear repulsion energy	141.960438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2964	2947	24.25
2	A'	1821	1811	387.61
3	A'	1225	1218	40.79
4	A'	618	615	142.76
5	A'	341	339	12.23
6	A"	862	857	4.76

Atom	x (Å)	y (Å)
C1	0.376	-1.224
O2	-0.467	-2.066
H3	1.482	-1.368
Br4	0.000	0.721

	C1	O2	H3	Br4
C1		1.1917	1.1157	1.9809
O2	1.1917		2.0708	2.8262
H3	1.1157	2.0708		2.5613
Br4	1.9809	2.8262	2.5613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.614		O2	C1	Br4	124.044
H3	C1	Br4	108.342

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.070
2	O	-0.076
3	H	0.090
4	Br	-0.085

	x	y	z	Total
	1.622	-0.210	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	3.480	-0.217	0.000
y	-0.217	7.109	0.000
z	0.000	0.000	2.298

<r²>	0.000
(<r²>)^1/2	0.000