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	hartrees
Energy at 0K	-2687.690159
Energy at 298.15K	-2687.694071
HF Energy	-2687.486855
Nuclear repulsion energy	143.643582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	2950	19.65
2	A'	1830	1755	411.43
3	A'	1307	1254	58.54
4	A'	642	616	172.75
5	A'	358	343	13.63
6	A"	919	881	3.70

Atom	x (Å)	y (Å)
C1	0.373	-1.211
O2	-0.462	-2.042
H3	1.456	-1.370
Br4	0.000	0.714

	C1	O2	H3	Br4
C1		1.1783	1.0937	1.9609
O2	1.1783		2.0321	2.7945
H3	1.0937	2.0321		2.5414
Br4	1.9609	2.7945	2.5414

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.831		O2	C1	Br4	123.870
H3	C1	Br4	109.298

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

using model chemistry: B2PLYP/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	0.203
2	O	-0.205
3	H	0.119
4	Br	-0.117

	x	y	z	Total
	1.941	0.069	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	4.118	-0.110	0.000
y	-0.110	7.580	0.000
z	0.000	0.000	3.122

<r²>	85.027
(<r²>)^1/2	9.221