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	hartrees
Energy at 0K	-2779.464258
Energy at 298.15K	-2779.468394
HF Energy	-2779.464258
Nuclear repulsion energy	231.261026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1853	1777	312.48
2	A'	905	868	175.07
3	A'	653	626	280.86
4	A'	433	415	41.67
5	A'	240	231	0.06
6	A"	174	167	0.00

Atom	x (Å)	y (Å)
Br1	-0.720	-0.792
O2	0.000	0.876
N3	1.459	0.809
O4	1.872	1.883

	Br1	O2	N3	O4
Br1		1.8170	2.7044	3.7245
O2	1.8170		1.4609	2.1254
N3	2.7044	1.4609		1.1499
O4	3.7245	2.1254	1.1499

Number	Element	Mulliken
1	Br	0.145
2	O	-0.249
3	N	0.167
4	O	-0.063

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

using model chemistry: mPW1PW91/cc-pVTZ

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
	-0.037	-0.854	0.000	0.855
CHELPG
AIM
ESP

	x	y	z
x	6.365	2.616	0.000
y	2.616	6.306	0.000
z	0.000	0.000	3.156

<r²>	143.035
(<r²>)^1/2	11.960