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	hartrees
Energy at 0K	-2704.010339
Energy at 298.15K	-2704.013835
HF Energy	-2704.010339
Nuclear repulsion energy	138.269747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1964	1891	851.75
2	A'	568	547	81.72
3	A'	278	267	47.17

Atom	x (Å)	y (Å)
N1	0.475	-1.370
Br2	0.000	0.745
O3	-0.416	-2.062

	N1	Br2	O3
N1		2.1686	1.1277
Br2	2.1686		2.8382
O3	1.1277	2.8382

Number	Element	Mulliken
1	N	0.119
2	Br	-0.148
3	O	0.030

All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: B3PW91/6-311G*

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
	0.016	-2.172	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	2.652	-0.095	0.000
y	-0.095	8.579	0.000
z	0.000	0.000	2.090

<r²>	87.058
(<r²>)^1/2	9.330