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	hartrees
Energy at 0K	-2688.035848
Energy at 298.15K	-2688.039756
HF Energy	-2688.035848
Nuclear repulsion energy	143.668598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	2942	28.38
2	A'	1889	1819	470.88
3	A'	1320	1271	65.62
4	A'	646	622	169.31
5	A'	360	346	13.53
6	A"	911	877	4.15

Atom	x (Å)	y (Å)
C1	0.373	-1.212
O2	-0.462	-2.039
H3	1.459	-1.374
Br4	0.000	0.713

	C1	O2	H3	Br4
C1		1.1748	1.0982	1.9603
O2	1.1748		2.0326	2.7899
H3	1.0982	2.0326		2.5458
Br4	1.9603	2.7899	2.5458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.787		O2	C1	Br4	123.777
H3	C1	Br4	109.436

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

using model chemistry: B3PW91/6-311G*

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	0.004
2	O	-0.198
3	H	0.251
4	Br	-0.057

	x	y	z	Total
	1.843	-0.130	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	3.444	-0.148	0.000
y	-0.148	7.082	0.000
z	0.000	0.000	2.325

<r²>	0.000
(<r²>)^1/2	0.000