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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	-259.297198
Energy at 298.15K
HF Energy	-258.230837
Nuclear repulsion energy	74.365190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	286	275
2	A₁	62	60
3	A₂	48i	47i
4	B₂	151i	145i
5	B₂	4458i	4287i
6	A₁	1517	1458

Number	Element	CHELPG	AIM
1	7	2.296	0.638
2	7	-2.296	0.638
3	8	2.393	-0.558
4	8	-2.393	-0.558

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

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

using model chemistry: MP4=FULL/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	-259.297478
Energy at 298.15K
HF Energy	-258.228829
Nuclear repulsion energy	72.818082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	1478	1421
2	A_g	283	272
3	A_g	114i	110i
4	A_u	8i	8i
5	B_u	105i	101i
6	B_u	4365i	4197i

Atom	x (Å)	y (Å)
N1	-0.504	2.169
N2	0.504	-2.169
O3	0.504	2.827
O4	-0.504	-2.827

	N1	N2	O3	O4
N1		4.4532	1.2037	4.9958
N2	4.4532		4.9958	1.2037
O3	1.2037	4.9958		5.7430
O4	4.9958	1.2037	5.7430

<r²>	189.418
(<r²>)^1/2	13.763