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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	-258.444242
Energy at 298.15K	-258.445724
HF Energy	-258.444242
Nuclear repulsion energy	108.254174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2108	1914	44.18
2	A₁	509	462	0.42
3	A₁	436	396	0.75
4	A₂	116	106	0.00
5	B₂	2005	1821	486.31
6	B₂	975	885	41.49

Number	Element	Mulliken
1	N	0.115
2	N	0.115
3	O	-0.115
4	O	-0.115

	x	y	z	Total
	0.000	0.000	0.423	0.423
CHELPG
AIM
ESP

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

using model chemistry: HF/cc-pVDZ

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	-258.446079
Energy at 298.15K	-258.447551
HF Energy	-258.446079
Nuclear repulsion energy	106.701862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2066	1876	0.00
2	A_g	1044	948	0.00
3	A_g	549	498	0.00
4	A_u	64	58	1.20
5	B_u	2015	1830	325.47
6	B_u	489	444	6.28

Atom	x (Å)	y (Å)
N1	-0.382	0.659
N2	0.382	-0.659
O3	0.382	1.517
O4	-0.382	-1.517

	N1	N2	O3	O4
N1		1.5224	1.1486	2.1756
N2	1.5224		2.1756	1.1486
O3	1.1486	2.1756		3.1284
O4	2.1756	1.1486	3.1284

<r²>	54.119
(<r²>)^1/2	7.357

	x	y	z
x	2.181	0.742	0.000
y	0.742	4.735	0.000
z	0.000	0.000	1.419

<r²>	60.943
(<r²>)^1/2	7.807