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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	-254.473632
Energy at 298.15K	-254.472921
HF Energy	-254.180327
Nuclear repulsion energy	45.918478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2174	2085	3.20
2	Σ	357	343	56.69
3	Π	94	90	21.45
3	Π	94	90	21.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.697
N2	0.000	0.000	-1.881
Na3	0.000	0.000	1.577

	C1	N2	Na3
C1		1.1836	2.2742
N2	1.1836		3.4579
Na3	2.2742	3.4579

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

using model chemistry: QCISD/cc-pVDZ

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	-254.481296
Energy at 298.15K	-254.481024
HF Energy	-254.189818
Nuclear repulsion energy	51.070344

	hartrees
Energy at 0K	-254.476551
Energy at 298.15K
HF Energy	-254.188783
Nuclear repulsion energy	48.181081

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		1.1951	2.4378
N2	1.1951		2.2454
Na3	2.4378	2.2454

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.360		C1	Na3	N2	29.200
N2	C1	Na3	66.439

	C1	N2	Na3
C1		1.1945	3.3295
N2	1.1945		2.1351
Na3	3.3295	2.1351