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	hartrees
Energy at 0K	-2778.817997
Energy at 298.15K	-2778.822277
HF Energy	-2778.512073
Nuclear repulsion energy	239.297812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1672	1604	268.64
2	A'	855	820	0.97
3	A'	595	571	76.50
4	A'	395	379	48.98
5	A'	202	194	0.17
6	A"	398	382	1.33

Atom	x (Å)	y (Å)
Br1	0.000	0.941
O2	-0.901	-0.708
N3	-0.143	-1.847
O4	1.026	-1.791

	Br1	O2	N3	O4
Br1		1.8789	2.7915	2.9176
O2	1.8789		1.3685	2.2100
N3	2.7915	1.3685		1.1697
O4	2.9176	2.2100	1.1697

Number	Element	Mulliken
1	Br	0.142
2	O	-0.248
3	N	0.247
4	O	-0.141

All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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
	0.288	0.722	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	4.630	-0.417	0.000
y	-0.417	8.365	0.000
z	0.000	0.000	3.101

<r²>	118.958
(<r²>)^1/2	10.907