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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-120.351107
Energy at 298.15K	-120.350551
HF Energy	-120.134481
Nuclear repulsion energy	37.111864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1849	1781	2.42
2	Σ	268	258	49.01
3	Π	103	99	18.13
3	Π	103	99	18.13

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.366
C2	0.000	0.000	-1.334
N3	0.000	0.000	-2.565

	K1	C2	N3
K1		2.7004	3.9317
C2	2.7004		1.2313
N3	3.9317	1.2313

All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

Conformer 3 (CS)

	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	-120.348566
Energy at 298.15K	-120.347920
HF Energy	-120.145121
Nuclear repulsion energy	38.609679

	hartrees
Energy at 0K	-120.349613
Energy at 298.15K	-120.349362
HF Energy	-120.137147
Nuclear repulsion energy	40.084948

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.7921	2.5614
C2	3.7921		1.2308
N3	2.5614	1.2308

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.8444	2.7676
C2	2.8444		1.2352
N3	2.7676	1.2352