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	hartrees
Energy at 0K	-2688.185957
Energy at 298.15K	-2688.189898
HF Energy	-2688.185957
Nuclear repulsion energy	144.659366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2932	19.74
2	A'	1892	1809	463.73
3	A'	1329	1271	60.96
4	A'	664	635	175.60
5	A'	375	358	9.34
6	A"	911	871	3.45

Atom	x (Å)	y (Å)
C1	0.373	-1.203
O2	-0.462	-2.026
H3	1.456	-1.367
Br4	0.000	0.708

	C1	O2	H3	Br4
C1		1.1724	1.0957	1.9470
O2	1.1724		2.0282	2.7728
H3	1.0957	2.0282		2.5351
Br4	1.9470	2.7728	2.5351

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.787		O2	C1	Br4	123.553
H3	C1	Br4	109.661

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

using model chemistry: wB97X-D/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	0.179
2	O	-0.170
3	H	0.098
4	Br	-0.107

	x	y	z	Total
	1.813	0.017	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	4.129	-0.098	0.000
y	-0.098	7.375	0.000
z	0.000	0.000	3.148

<r²>	83.832
(<r²>)^1/2	9.156