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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	-258.416569
Energy at 298.15K
HF Energy	-258.416569
Nuclear repulsion energy	108.287251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2085	1874	37.31
2	A₁	561	504	1.02
3	A₁	442	397	0.95
4	A₂	42i	37i	0.00
5	B₂	2011	1807	369.26
6	B₂	978	879	46.02

Number	Element	Mulliken
1	N	0.194
2	N	0.194
3	O	-0.194
4	O	-0.194

	x	y	z	Total
	0.000	0.000	0.386	0.386
CHELPG
AIM
ESP

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

using model chemistry: HF/6-31G*

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	-258.419698
Energy at 298.15K	-258.421117
HF Energy	-258.419698
Nuclear repulsion energy	106.665582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2055	1846	0.00
2	A_g	1060	952	0.00
3	A_g	580	521	0.00
4	A_u	27	25	1.18
5	B_u	2015	1810	279.96
6	B_u	498	447	6.78

Atom	x (Å)	y (Å)
N1	-0.382	0.650
N2	0.382	-0.650
O3	0.382	1.517
O4	-0.382	-1.517

	N1	N2	O3	O4
N1		1.5076	1.1553	2.1676
N2	1.5076		2.1676	1.1553
O3	1.1553	2.1676		3.1294
O4	2.1676	1.1553	3.1294

<r²>	53.969
(<r²>)^1/2	7.346

	x	y	z
x	2.284	0.731	0.000
y	0.731	4.775	0.000
z	0.000	0.000	1.585

<r²>	60.859
(<r²>)^1/2	7.801