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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	-258.314543
Energy at 298.15K
HF Energy	-258.314543
Nuclear repulsion energy	105.189135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1854	1669	24.86
2	A₁	571	514	10.09
3	A₁	385	346	1.75
4	A₂	117i	106i	0.00
5	B₂	1816	1635	288.73
6	B₂	914	823	76.07

Number	Element	Mulliken
1	N	0.154
2	N	0.154
3	O	-0.154
4	O	-0.154

	x	y	z	Total
	0.000	0.000	0.556	0.556
CHELPG
AIM
ESP

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

using model chemistry: HF/SDD

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	-258.320659
Energy at 298.15K	-258.322159
HF Energy	-258.320659
Nuclear repulsion energy	103.869459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1873	1686	0.00
2	A_g	959	864	0.00
3	A_g	546	492	0.00
4	A_u	109	98	1.13
5	B_u	1841	1658	257.07
6	B_u	459	413	12.40

Atom	x (Å)	y (Å)
N1	-0.388	0.666
N2	0.388	-0.666
O3	0.388	1.564
O4	-0.388	-1.564

	N1	N2	O3	O4
N1		1.5418	1.1862	2.2301
N2	1.5418		2.2301	1.1862
O3	1.1862	2.2301		3.2224
O4	2.2301	1.1862	3.2224

<r²>	57.432
(<r²>)^1/2	7.578

	x	y	z
x	2.413	1.007	0.000
y	1.007	5.411	0.000
z	0.000	0.000	1.366

<r²>	64.298
(<r²>)^1/2	8.019