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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	-689.240285
Energy at 298.15K	-689.239543
HF Energy	-689.240285
Nuclear repulsion energy	60.954926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2186	2075	3.97
2	Σ	276	262	49.79
3	Π	48	46	17.38
3	Π	48	46	17.38

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.307
C2	0.000	0.000	-1.276
N3	0.000	0.000	-2.453

	K1	C2	N3
K1		2.5829	3.7601
C2	2.5829		1.1771
N3	3.7601	1.1771

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

using model chemistry: mPW1PW91/3-21G*

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	-689.247304
Energy at 298.15K
HF Energy	-689.247304
Nuclear repulsion energy	64.625453

	hartrees
Energy at 0K	-689.250819
Energy at 298.15K	-689.250643
HF Energy	-689.250819
Nuclear repulsion energy	68.080868

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

Number	Element	Mulliken
1	K	0.593
2	C	-0.121
3	N	-0.472

	x	y	z	Total
	0.000	0.000	12.084	12.084
CHELPG
AIM
ESP

<r²>	100.228
(<r²>)^1/2	10.011