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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	-2776.730159
Energy at 298.15K	-2776.734359
HF Energy	-2776.730159
Nuclear repulsion energy	230.324898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1847	1760	295.60
2	A'	913	869	221.63
3	A'	707	674	317.63
4	A'	441	420	13.82
5	A'	243	232	0.00
6	A"	193	184	0.00

Atom	x (Å)	y (Å)
Br1	-0.690	-0.830
O2	0.000	0.872
N3	1.412	0.881
O4	1.784	1.987

	Br1	O2	N3	O4
Br1		1.8364	2.7098	3.7493
O2	1.8364		1.4115	2.1040
N3	2.7098	1.4115		1.1674
O4	3.7493	2.1040	1.1674

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

using model chemistry: wB97X-D/cc-pVDZ

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	-2776.737926
Energy at 298.15K	-2776.742432
HF Energy	-2776.737926
Nuclear repulsion energy	240.906595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1774	1690	310.10
2	A'	886	844	1.11
3	A'	771	734	126.09
4	A'	510	486	5.08
5	A'	219	208	0.10
6	A"	413	394	1.61

Atom	x (Å)	y (Å)
Br1	0.000	0.934
O2	-0.894	-0.708
N3	-0.146	-1.844
O4	1.022	-1.766

	Br1	O2	N3	O4
Br1		1.8700	2.7816	2.8870
O2	1.8700		1.3593	2.1886
N3	2.7816	1.3593		1.1711
O4	2.8870	2.1886	1.1711

Number	Element	Mulliken
1	Br	0.165
2	O	-0.122
3	N	-0.084
4	O	0.041

	x	y	z	Total
	-0.307	-1.208	0.000	1.246
CHELPG
AIM
ESP

	x	y	z
x	6.508	2.561	0.000
y	2.561	6.851	0.000
z	0.000	0.000	3.574

<r²>	144.452
(<r²>)^1/2	12.019