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	hartrees
Energy at 0K	-2704.201489
Energy at 298.15K	-2704.205010
HF Energy	-2704.201489
Nuclear repulsion energy	140.098422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1952	1870	807.18
2	A'	581	556	84.18
3	A'	287	275	53.12

Atom	x (Å)	y (Å)
N1	0.478	-1.339
Br2	0.000	0.733
O3	-0.418	-2.034

	N1	Br2	O3
N1		2.1255	1.1338
Br2	2.1255		2.7975
O3	1.1338	2.7975

Number	Element	Mulliken
1	N	0.193
2	Br	0.005
3	O	-0.198

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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
	0.030	-1.931	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	4.405	-0.077	0.000
y	-0.077	9.565	0.000
z	0.000	0.000	3.997

<r²>	85.030
(<r²>)^1/2	9.221