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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	-691.912148
Energy at 298.15K	-691.911559
HF Energy	-691.449781
Nuclear repulsion energy	61.143662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2201	2072	3.01
2	Σ	293	276	61.41
3	Π	83	78	9.85
3	Π	83	78	9.85

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.304
C2	0.000	0.000	-1.277
N3	0.000	0.000	-2.446

	K1	C2	N3
K1		2.5810	3.7505
C2	2.5810		1.1695
N3	3.7505	1.1695

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	-691.914452
Energy at 298.15K
HF Energy	-691.457439
Nuclear repulsion energy	64.786721

	hartrees
Energy at 0K	-691.921675
Energy at 298.15K	-691.921597
HF Energy	-691.460585
Nuclear repulsion energy	69.191479

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		3.5940	2.4169
C2	3.5940		1.1771
N3	2.4169	1.1771

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		2.6720	2.5364
C2	2.6720		1.1781
N3	2.5364	1.1781