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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-684.362306
Energy at 298.15K	-684.362097
HF Energy	-684.189528
Nuclear repulsion energy	60.744310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2261	1972	857.66
2	Σ	401	350	76.98
3	Π	192	167	10.91
3	Π	192	167	10.91

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.297
C2	0.000	0.000	-1.237
N3	0.000	0.000	-2.459

	K1	C2	N3
K1		2.5339	3.7554
C2	2.5339		1.2215
N3	3.7554	1.2215

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

using model chemistry: MP2/STO-3G

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	-684.334032
Energy at 298.15K	-684.333565
HF Energy	-684.187707
Nuclear repulsion energy	64.168090

	hartrees
Energy at 0K	-684.352503
Energy at 298.15K	-684.352568
HF Energy	-684.196614
Nuclear repulsion energy	69.320404

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		3.6255	2.4228
C2	3.6255		1.2027
N3	2.4228	1.2027

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		2.5100	2.5860
C2	2.5100		1.2299
N3	2.5860	1.2299