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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	-2779.320722
Energy at 298.15K	-2779.324890
HF Energy	-2779.320722
Nuclear repulsion energy	231.626572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1850	1768	306.73
2	A'	911	871	169.09
3	A'	680	650	344.51
4	A'	444	425	32.41
5	A'	250	239	0.01
6	A"	170	162	0.00

Atom	x (Å)	y (Å)
Br1	-0.697	-0.810
O2	0.000	0.874
N3	1.410	0.845
O4	1.815	1.930

	Br1	O2	N3	O4
Br1		1.8220	2.6794	3.7169
O2	1.8220		1.4105	2.1000
N3	2.6794	1.4105		1.1577
O4	3.7169	2.1000	1.1577

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

using model chemistry: wB97X-D/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	-2779.328107
Energy at 298.15K	-2779.332578
HF Energy	-2779.328107
Nuclear repulsion energy	242.084015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1766	1688	293.00
2	A'	891	852	0.85
3	A'	715	684	122.69
4	A'	505	483	10.60
5	A'	218	208	0.01
6	A"	399	382	1.33

Atom	x (Å)	y (Å)
Br1	0.000	0.928
O2	-0.891	-0.701
N3	-0.143	-1.832
O4	1.016	-1.756

	Br1	O2	N3	O4
Br1		1.8568	2.7637	2.8702
O2	1.8568		1.3563	2.1803
N3	2.7637	1.3563		1.1619
O4	2.8702	2.1803	1.1619

Number	Element	Mulliken
1	Br	0.153
2	O	-0.253
3	N	0.167
4	O	-0.068

	x	y	z	Total
	-0.111	-0.944	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	6.262	2.540	0.000
y	2.540	6.250	0.000
z	0.000	0.000	3.147

<r²>	142.597
(<r²>)^1/2	11.941