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

	hartrees
Energy at 0K	-691.869969
Energy at 298.15K	-691.869356
HF Energy	-691.508693
Nuclear repulsion energy	59.541979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2274	2123
2	Σ	260	242	56.79
3	Π	88	82	15.49
3	Π	88	82	15.49

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.356
C2	0.000	0.000	-1.356
N3	0.000	0.000	-2.518

	K1	C2	N3
K1		2.7117	3.8737
C2	2.7117		1.1620
N3	3.8737	1.1620

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

using model chemistry: MP3=FULL/TZVP

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	-691.873054
Energy at 298.15K	-691.872408
HF Energy	-691.515984
Nuclear repulsion energy	62.883513

	hartrees
Energy at 0K	-691.874651
Energy at 298.15K	-691.874468
HF Energy	-691.514115
Nuclear repulsion energy	66.713697

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		3.7160	2.5477
C2	3.7160		1.1683
N3	2.5477	1.1683

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		2.8421	2.6601
C2	2.8421		1.1679
N3	2.6601	1.1679