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	hartrees
Energy at 0K	-39.129214
Energy at 298.15K	-39.132706
HF Energy	-39.129214
Nuclear repulsion energy	29.413398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1662	1620	620.81
2	A'	544	530	77.12
3	A'	284	277	29.56

Atom	x (Å)	y (Å)
N1	0.498	-1.361
Br2	0.000	0.755
O3	-0.436	-2.113

	N1	Br2	O3
N1		2.1735	1.1998
Br2	2.1735		2.9012
O3	1.1998	2.9012

Number	Element	Mulliken
1	N	-0.039
2	Br	-0.020
3	O	0.059

All results from a given calculation for BrNO (Nitrosyl 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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.042	-1.174	0.000	1.175
CHELPG
AIM
ESP

	x	y	z
x	1.898	-0.139	0.000
y	-0.139	8.926	0.000
z	0.000	0.000	1.157

<r²>	58.366
(<r²>)^1/2	7.640