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

	hartrees
Energy at 0K	-254.507038
Energy at 298.15K	-254.506466
HF Energy	-254.204601
Nuclear repulsion energy	46.184925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2188	2090	1.60
2	Σ	356	340	61.65
3	Π	134	128	20.43
3	Π	134	128	20.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.871
Na3	0.000	0.000	1.573

	C1	N2	Na3
C1		1.1696	2.2749
N2	1.1696		3.4445
Na3	2.2749	3.4445

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

using model chemistry: QCISD/TZVP

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	-254.508205
Energy at 298.15K	-254.507910
HF Energy	-254.207151
Nuclear repulsion energy	51.269690

	hartrees
Energy at 0K	-254.508375
Energy at 298.15K	-254.507685
HF Energy	-254.211272
Nuclear repulsion energy	48.324614

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		1.1785	2.4394
N2	1.1785		2.2520
Na3	2.4394	2.2520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.486		C1	Na3	N2	28.744
N2	C1	Na3	66.770

	C1	N2	Na3
C1		1.1781	3.3270
N2	1.1781		2.1490
Na3	3.3270	2.1490