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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	-691.878224
Energy at 298.15K	-691.877605
HF Energy	-691.507955
Nuclear repulsion energy	59.362650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2189	2074	0.37
2	Σ	258	244	55.70
3	Π	86	82	15.48
3	Π	86	82	15.48

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.358
C2	0.000	0.000	-1.356
N3	0.000	0.000	-2.525

	K1	C2	N3
K1		2.7138	3.8830
C2	2.7138		1.1693
N3	3.8830	1.1693

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

using model chemistry: CCSD=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	-691.881130
Energy at 298.15K	-691.880473
HF Energy	-691.515397
Nuclear repulsion energy	62.685490

	hartrees
Energy at 0K	-691.882836
Energy at 298.15K	-691.882652
HF Energy	-691.513432
Nuclear repulsion energy	66.532760

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		3.7266	2.5515
C2	3.7266		1.1751
N3	2.5515	1.1751

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	2.6647
C2	2.8444		1.1752
N3	2.6647	1.1752