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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	-2780.558699
Energy at 298.15K	-2780.562592
HF Energy	-2780.558699
Nuclear repulsion energy	225.137622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1789	1762	425.75
2	A'	821	809	116.77
3	A'	551	543	116.05
4	A'	342	337	69.03
5	A'	202	199	0.29
6	A"	164	161	0.09

Atom	x (Å)	y (Å)
Br1	-0.771	-0.784
O2	0.000	0.884
N3	1.572	0.787
O4	1.999	1.856

	Br1	O2	N3	O4
Br1		1.8372	2.8205	3.8263
O2	1.8372		1.5746	2.2227
N3	2.8205	1.5746		1.1513
O4	3.8263	2.2227	1.1513

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

using model chemistry: B97D3/aug-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

	hartrees
Energy at 0K	-2780.570136
Energy at 298.15K	-2780.574376
HF Energy	-2780.570136
Nuclear repulsion energy	229.029735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1627	1602	305.85
2	A'	990	975	77.45
3	A'	768	757	98.83
4	A'	287	282	62.15
5	A'	140	138	7.17
6	A"	469	462	1.54

Atom	x (Å)	y (Å)
Br1	0.000	1.001
O2	-0.899	-0.865
N3	-0.152	-1.884
O4	1.032	-1.868

	Br1	O2	N3	O4
Br1		2.0715	2.8894	3.0492
O2	2.0715		1.2635	2.1760
N3	2.8894	1.2635		1.1844
O4	3.0492	2.1760	1.1844

Number	Element	Mulliken
1	Br	0.297
2	O	-0.431
3	N	0.332
4	O	-0.198

	x	y	z	Total
	0.444	-0.484	0.000	0.657
CHELPG
AIM
ESP

	x	y	z
x	8.683	2.842	0.000
y	2.842	7.704	0.000
z	0.000	0.000	4.661

<r²>	150.490
(<r²>)^1/2	12.267