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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	-664.453878
Energy at 298.15K
HF Energy	-663.575345
Nuclear repulsion energy	152.813371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1759	1670	229.53
2	A'	854	811	19.93
3	A'	684	650	11.77
4	A'	310	294	217.98
5	A'	246	234	11.45
6	A"	342	325	1.40

Atom	x (Å)	y (Å)
Cl1	-1.227	-0.190
O2	0.000	0.967
N3	1.395	0.315
O4	1.386	-0.839

	Cl1	O2	N3	O4
Cl1		1.6864	2.6696	2.6922
O2	1.6864		1.5399	2.2765
N3	2.6696	1.5399		1.1531
O4	2.6922	2.2765	1.1531

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

using model chemistry: MP2/cc-pVTZ

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	-664.448360
Energy at 298.15K
HF Energy	-663.573544
Nuclear repulsion energy	146.624352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1781	1691	280.03
2	A'	863	819	45.72
3	A'	674	639	217.72
4	A'	365	347	167.90
5	A'	258	245	0.03
6	A"	173	164	0.04

Atom	x (Å)	y (Å)
Cl1	-1.473	-0.178
O2	0.000	0.647
N3	1.127	-0.430
O4	2.145	0.108

	Cl1	O2	N3	O4
Cl1		1.6886	2.6119	3.6293
O2	1.6886		1.5583	2.2114
N3	2.6119	1.5583		1.1515
O4	3.6293	2.2114	1.1515