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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	CS trans	¹A^'

	hartrees
Energy at 0K	-663.467285
Energy at 298.15K
HF Energy	-663.467285
Nuclear repulsion energy	157.497416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2029	1823	278.29
2	A'	1030	925	110.37
3	A'	865	777	190.16
4	A'	759	682	7.60
5	A'	312	280	0.20
6	A"	360	323	3.23

Atom	x (Å)	y (Å)
Cl1	-1.210	-0.279
O2	0.000	0.884
N3	1.288	0.450
O4	1.444	-0.684

	Cl1	O2	N3	O4
Cl1		1.6783	2.6016	2.6839
O2	1.6783		1.3589	2.1312
N3	2.6016	1.3589		1.1443
O4	2.6839	2.1312	1.1443

All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-663.463531
Energy at 298.15K
HF Energy	-663.463531
Nuclear repulsion energy	152.333207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2065	1856	260.50
2	A'	1035	930	132.68
3	A'	938	843	417.56
4	A'	587	528	13.07
5	A'	349	314	0.47
6	A"	181	163	0.11

Atom	x (Å)	y (Å)
Cl1	-1.417	-0.308
O2	0.000	0.567
N3	1.096	-0.286
O4	2.053	0.338

	Cl1	O2	N3	O4
Cl1		1.6655	2.5131	3.5297
O2	1.6655		1.3886	2.0657
N3	2.5131	1.3886		1.1424
O4	3.5297	2.0657	1.1424

Number	Element	Mulliken
1	Cl	0.258
2	O	-0.469
3	N	0.477
4	O	-0.266

	x	y	z	Total
	-0.367	-0.307	0.000	0.478
CHELPG
AIM
ESP

	x	y	z
x	5.154	0.336	0.000
y	0.336	3.277	0.000
z	0.000	0.000	1.861

<r²>	83.525
(<r²>)^1/2	9.139