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	hartrees
Energy at 0K	-35.553598
Energy at 298.15K	-35.557474
HF Energy	-35.553598
Nuclear repulsion energy	30.404763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	2983	24.93
2	A'	1708	1664	450.00
3	A'	1301	1268	68.13
4	A'	613	597	157.80
5	A'	347	338	9.31
6	A"	883	861	11.45

Atom	x (Å)	y (Å)
C1	0.390	-1.243
O2	-0.477	-2.100
H3	1.476	-1.399
Br4	0.000	0.733

	C1	O2	H3	Br4
C1		1.2184	1.0978	2.0140
O2	1.2184		2.0750	2.8723
H3	1.0978	2.0750		2.5933
Br4	2.0140	2.8723	2.5933

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.159		O2	C1	Br4	123.509
H3	C1	Br4	109.333

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

using model chemistry: B3LYP/CEP-121G

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	-0.200
2	O	-0.049
3	H	0.188
4	Br	0.061

	x	y	z	Total
	2.207	-0.057	0.000	2.208
CHELPG
AIM
ESP

	x	y	z
x	2.777	-0.132	0.000
y	-0.132	7.634	0.000
z	0.000	0.000	1.431

<r²>	0.000
(<r²>)^1/2	0.000