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	hartrees
Energy at 0K	-126.174260
Energy at 298.15K	-126.178209
HF Energy	-126.174260
Nuclear repulsion energy	49.543026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3022	17.61
2	A'	1882	1694	585.89
3	A'	1439	1295	147.84
4	A'	655	589	182.79
5	A'	375	338	8.72
6	A"	995	895	4.00

Atom	x (Å)	y (Å)
C1	0.385	-1.228
O2	-0.470	-2.055
H3	1.448	-1.399
Br4	0.000	0.720

	C1	O2	H3	Br4
C1		1.1901	1.0771	1.9855
O2	1.1901		2.0274	2.8151
H3	1.0771	2.0274		2.5671
Br4	1.9855	2.8151	2.5671

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.750		O2	C1	Br4	122.890
H3	C1	Br4	110.360

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

using model chemistry: HF/LANL2DZ

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	0.011
2	O	-0.235
3	H	0.252
4	Br	-0.028

	x	y	z	Total
	2.563	-0.029	0.000	2.563
CHELPG
AIM
ESP

	x	y	z
x	2.315	-0.127	0.000
y	-0.127	6.606	0.000
z	0.000	0.000	1.077

<r²>	0.000
(<r²>)^1/2	0.000