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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	-691.800208
Energy at 298.15K	-691.799584
HF Energy	-691.508636
Nuclear repulsion energy	59.275974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2277	2130	0.75
2	Σ	259	242	56.67
3	Π	85	79	15.44
3	Π	85	79	15.44

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.364
C2	0.000	0.000	-1.368
N3	0.000	0.000	-2.530

	K1	C2	N3
K1		2.7315	3.8941
C2	2.7315		1.1626
N3	3.8941	1.1626

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

using model chemistry: MP3/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	-691.802155
Energy at 298.15K	-691.801477
HF Energy	-691.515803
Nuclear repulsion energy	62.339170

	hartrees
Energy at 0K	-691.803489
Energy at 298.15K	-691.803284
HF Energy	-691.514138
Nuclear repulsion energy	65.941914

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		3.7526	2.5852
C2	3.7526		1.1674
N3	2.5852	1.1674

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		2.8746	2.7168
C2	2.8746		1.1667
N3	2.7168	1.1667