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

	hartrees
Energy at 0K	-254.312142
Energy at 298.15K	-254.311650
HF Energy	-254.116458
Nuclear repulsion energy	46.103978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2179	2044	0.60
2	Σ	373	349	56.12
3	Π	155	146	19.13
3	Π	155	146	19.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.683
N2	0.000	0.000	-1.872
Na3	0.000	0.000	1.564

	C1	N2	Na3
C1		1.1884	2.2472
N2	1.1884		3.4356
Na3	2.2472	3.4356

All results from a given calculation for NaCN (Sodium Cyanide)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

Conformer 3 (C*V)

	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	-254.312350
Energy at 298.15K	-254.312019
HF Energy	-254.124323
Nuclear repulsion energy	48.414774

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

	C1	N2	Na3
C1		1.1982	3.2908
N2	1.1982		2.1838
Na3	3.2908	2.1838

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	152.085		C1	Na3	N2	9.815
N2	C1	Na3	18.100

	C1	N2	Na3
C1		1.1978	3.3089
N2	1.1978		2.1111
Na3	3.3089	2.1111