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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	-2776.506550
Energy at 298.15K	-2776.510920
HF Energy	-2776.506550
Nuclear repulsion energy	237.201269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2026	1836	299.75
2	A'	1013	918	205.03
3	A'	900	816	501.51
4	A'	521	472	1.51
5	A'	295	268	0.49
6	A"	163	148	0.13

Atom	x (Å)	y (Å)
Br1	-0.684	-0.789
O2	0.000	0.854
N3	1.374	0.823
O4	1.792	1.878

	Br1	O2	N3	O4
Br1		1.7798	2.6144	3.6396
O2	1.7798		1.3742	2.0642
N3	2.6144	1.3742		1.1351
O4	3.6396	2.0642	1.1351

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

using model chemistry: HF/Def2TZVPP

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	-2776.509767
Energy at 298.15K	-2776.514398
HF Energy	-2776.509767
Nuclear repulsion energy	247.158581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1978	1793	303.84
2	A'	1014	919	155.00
3	A'	871	789	197.96
4	A'	650	589	2.66
5	A'	255	231	0.48
6	A"	344	312	2.02

Atom	x (Å)	y (Å)
Br1	0.000	0.903
O2	-0.863	-0.676
N3	-0.145	-1.805
O4	0.989	-1.697

	Br1	O2	N3	O4
Br1		1.8000	2.7119	2.7821
O2	1.8000		1.3373	2.1143
N3	2.7119	1.3373		1.1388
O4	2.7821	2.1143	1.1388

Number	Element	Mulliken
1	Br	0.162
2	O	-0.235
3	N	0.329
4	O	-0.256

	x	y	z	Total
	-0.467	-1.397	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	5.508	2.177	0.000
y	2.177	6.192	0.000
z	0.000	0.000	3.240

<r²>	137.834
(<r²>)^1/2	11.740