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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	-692.742514
Energy at 298.15K	-692.742029
HF Energy	-692.742514
Nuclear repulsion energy	60.505164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2179	2078	0.07
2	Σ	307	292	52.21
3	Π	108	103	15.39
3	Π	108	103	15.39

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.289
N3	0.000	0.000	-2.472

	K1	C2	N3
K1		2.6069	3.7896
C2	2.6069		1.1827
N3	3.7896	1.1827

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	-692.743815
Energy at 298.15K	-692.743127
HF Energy	-692.743815
Nuclear repulsion energy	63.643626

	hartrees
Energy at 0K	-692.744698
Energy at 298.15K	-692.744448
HF Energy	-692.744698
Nuclear repulsion energy	67.331045

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	0.712
2	C	-0.287
3	N	-0.425

	x	y	z	Total
	0.000	0.000	12.708	12.708
CHELPG
AIM
ESP

	x	y	z
x	2.884	0.000	-0.001
y	0.000	2.884	-0.001
z	-0.001	-0.001	5.963