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State	Conformation	minimum conformation	conformer description	state description
1	1	no	cis C2V	¹A₁
1	2	yes	trans C2H	¹A_g

	hartrees
Energy at 0K	-258.443555
Energy at 298.15K
HF Energy	-258.443555
Nuclear repulsion energy	108.738807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2074	1878	39.33
2	A₁	563	510	0.52
3	A₁	444	402	0.76
4	A₂	25i	23i	0.00
5	B₂	1990	1802	365.49
6	B₂	980	887	41.95

Number	Element	Mulliken
1	N	0.173
2	N	0.173
3	O	-0.173
4	O	-0.173

	x	y	z	Total
	0.000	0.000	0.314	0.314
CHELPG
AIM
ESP

All results from a given calculation for ONNO (NO dimer)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (cis C2V)

Conformer 2 (trans C2H)

	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	-258.446704
Energy at 298.15K	-258.448204
HF Energy	-258.446704
Nuclear repulsion energy	107.053589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2039	1847	0.00
2	A_g	1063	962	0.00
3	A_g	583	528	0.00
4	A_u	63	57	1.02
5	B_u	2000	1811	285.59
6	B_u	499	452	5.30

Atom	x (Å)	y (Å)
N1	-0.379	0.652
N2	0.379	-0.652
O3	0.379	1.513
O4	-0.379	-1.513

	N1	N2	O3	O4
N1		1.5091	1.1475	2.1657
N2	1.5091		2.1657	1.1475
O3	1.1475	2.1657		3.1203
O4	2.1657	1.1475	3.1203

<r²>	53.578
(<r²>)^1/2	7.320

	x	y	z
x	2.509	0.601	0.000
y	0.601	4.878	0.000
z	0.000	0.000	1.919

<r²>	60.466
(<r²>)^1/2	7.776