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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	-692.780034
Energy at 298.15K	-692.779416
HF Energy	-692.780034
Nuclear repulsion energy	60.798295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2253	2138	0.00
2	Σ	306	291	52.08
3	Π	72	68	9.76
3	Π	72	68	9.76

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.314
C2	0.000	0.000	-1.291
N3	0.000	0.000	-2.461

	K1	C2	N3
K1		2.6052	3.7750
C2	2.6052		1.1699
N3	3.7750	1.1699

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

using model chemistry: B1B95/6-31G*

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	-692.780495
Energy at 298.15K
HF Energy	-692.780495
Nuclear repulsion energy	64.110349

	hartrees
Energy at 0K	-692.788033
Energy at 298.15K	-692.787945
HF Energy	-692.788033
Nuclear repulsion energy	68.684019

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	0.682
2	C	-0.247
3	N	-0.435

	x	y	z	Total
	0.000	0.000	12.123	12.123
CHELPG
AIM
ESP

	x	y	z
x	3.082	0.000	-0.000
y	0.000	3.082	-0.000
z	-0.000	-0.000	6.017