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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	-50.395703
Energy at 298.15K
HF Energy	-50.395703
Nuclear repulsion energy	56.077575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1843	1661	17.85
2	A₁	615	554	12.88
3	A₁	394	355	2.15
4	A₂	158i	143i	0.00
5	B₂	1822	1643	235.77
6	B₂	911	821	75.61

Number	Element	Mulliken
1	N	0.066
2	N	0.066
3	O	-0.066
4	O	-0.066

	x	y	z	Total
	0.000	0.000	0.474	0.474
CHELPG
AIM
ESP

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

using model chemistry: HF/CEP-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	-50.403299
Energy at 298.15K	-50.404820
HF Energy	-50.403299
Nuclear repulsion energy	55.273217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1866	1682	0.00
2	A_g	983	886	0.00
3	A_g	584	526	0.00
4	A_u	100	90	0.72
5	B_u	1843	1661	211.42
6	B_u	467	421	13.84

Atom	x (Å)	y (Å)
N1	-0.390	0.658
N2	0.390	-0.658
O3	0.390	1.569
O4	-0.390	-1.569

	N1	N2	O3	O4
N1		1.5297	1.1990	2.2277
N2	1.5297		2.2277	1.1990
O3	1.1990	2.2277		3.2342
O4	2.2277	1.1990	3.2342

<r²>	46.307
(<r²>)^1/2	6.805

	x	y	z
x	2.420	1.110	0.000
y	1.110	5.500	0.000
z	0.000	0.000	1.395

<r²>	51.708
(<r²>)^1/2	7.191