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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-2777.984669
Energy at 298.15K	-2777.988576
HF Energy	-2777.984669
Nuclear repulsion energy	223.938242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1775	1744	377.45
2	A'	830	816	134.69
3	A'	541	532	110.14
4	A'	342	336	58.61
5	A'	196	193	0.17
6	A"	189	186	0.11

Atom	x (Å)	y (Å)
Br1	-0.746	-0.820
O2	0.000	0.882
N3	1.543	0.852
O4	1.914	1.960

	Br1	O2	N3	O4
Br1		1.8587	2.8348	3.8478
O2	1.8587		1.5433	2.1964
N3	2.8348	1.5433		1.1687
O4	3.8478	2.1964	1.1687

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

using model chemistry: B97D3/6-31+G**

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

	hartrees
Energy at 0K	-2777.997712
Energy at 298.15K	-2778.001994
HF Energy	-2777.997712
Nuclear repulsion energy	229.042265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1641	1613	311.41
2	A'	982	965	84.79
3	A'	775	761	84.90
4	A'	321	315	60.57
5	A'	145	143	4.12
6	A"	471	463	2.03

Atom	x (Å)	y (Å)
Br1	0.000	0.998
O2	-0.902	-0.853
N3	-0.156	-1.889
O4	1.039	-1.859

	Br1	O2	N3	O4
Br1		2.0587	2.8915	3.0400
O2	2.0587		1.2772	2.1861
N3	2.8915	1.2772		1.1950
O4	3.0400	2.1861	1.1950

Number	Element	Mulliken
1	Br	0.133
2	O	-0.118
3	N	-0.145
4	O	0.130

	x	y	z	Total
	0.176	-0.792	0.000	0.812
CHELPG
AIM
ESP

	x	y	z
x	7.691	3.102	0.000
y	3.102	7.373	0.000
z	0.000	0.000	3.747

<r²>	152.022
(<r²>)^1/2	12.330