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	hartrees
Energy at 0K	-2688.084235
Energy at 298.15K	-2688.088129
HF Energy	-2688.084235
Nuclear repulsion energy	143.435959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	2943	18.55
2	A'	1842	1783	432.82
3	A'	1293	1252	54.90
4	A'	632	612	165.22
5	A'	350	339	13.05
6	A"	906	877	4.48

Atom	x (Å)	y (Å)
C1	0.373	-1.213
O2	-0.462	-2.044
H3	1.458	-1.372
Br4	0.000	0.714

	C1	O2	H3	Br4
C1		1.1784	1.0963	1.9636
O2	1.1784		2.0349	2.7968
H3	1.0963	2.0349		2.5453
Br4	1.9636	2.7968	2.5453

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.876		O2	C1	Br4	123.853
H3	C1	Br4	109.272

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

using model chemistry: TPSSh/cc-pVTZ

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	0.185
2	O	-0.164
3	H	0.095
4	Br	-0.116

	x	y	z	Total
	1.766	-0.115	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	4.163	-0.128	0.000
y	-0.128	7.632	0.000
z	0.000	0.000	3.165

<r²>	84.997
(<r²>)^1/2	9.219