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	hartrees
Energy at 0K	-2688.133087
Energy at 298.15K	-2688.137003
HF Energy	-2688.133087
Nuclear repulsion energy	144.100727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	2926	18.85
2	A'	1874	1802	446.25
3	A'	1296	1246	53.48
4	A'	646	621	168.00
5	A'	361	347	11.51
6	A"	916	881	3.94

Atom	x (Å)	y (Å)
C1	0.373	-1.206
O2	-0.462	-2.033
H3	1.458	-1.362
Br4	0.000	0.710

	C1	O2	H3	Br4
C1		1.1749	1.0967	1.9519
O2	1.1749		2.0337	2.7819
H3	1.0967	2.0337		2.5336
Br4	1.9519	2.7819	2.5336

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.057		O2	C1	Br4	123.760
H3	C1	Br4	109.183

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

using model chemistry: B3PW91/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	0.168
2	O	-0.161
3	H	0.098
4	Br	-0.105

	x	y	z	Total
	1.778	-0.031	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	4.146	-0.122	0.000
y	-0.122	7.514	0.000
z	0.000	0.000	3.161

<r²>	0.000
(<r²>)^1/2	0.000