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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	-689.251864
Energy at 298.15K	-689.251074
HF Energy	-689.251864
Nuclear repulsion energy	60.851920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2087	5.74
2	Σ	275	264	47.88
3	Π	36	35	17.18
3	Π	36	35	17.18

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.309
C2	0.000	0.000	-1.280
N3	0.000	0.000	-2.458

	K1	C2	N3
K1		2.5891	3.7670
C2	2.5891		1.1779
N3	3.7670	1.1779

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

using model chemistry: B3LYP/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	-689.259199
Energy at 298.15K
HF Energy	-689.259199
Nuclear repulsion energy	64.459647

	hartrees
Energy at 0K	-689.263171
Energy at 298.15K	-689.263004
HF Energy	-689.263171
Nuclear repulsion energy	67.995195

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	0.550
2	C	-0.096
3	N	-0.454

	x	y	z	Total
	0.000	0.000	11.862	11.862
CHELPG
AIM
ESP

<r²>	100.653
(<r²>)^1/2	10.033