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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	-254.507136
Energy at 298.15K	-254.506400
HF Energy	-254.169915
Nuclear repulsion energy	46.300967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2197	2081	3.85
2	Σ	366	347	58.62
3	Π	85	80	14.79
3	Π	85	80	14.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.693
N2	0.000	0.000	-1.865
Na3	0.000	0.000	1.565

	C1	N2	Na3
C1		1.1724	2.2582
N2	1.1724		3.4306
Na3	2.2582	3.4306

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

using model chemistry: QCISD/6-31G(2df,p)

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	-254.515741
Energy at 298.15K	-254.515526
HF Energy	-254.180034
Nuclear repulsion energy	51.576479

	hartrees
Energy at 0K	-254.509649
Energy at 298.15K
HF Energy	-254.177553
Nuclear repulsion energy	48.618518

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		1.1838	2.4006
N2	1.1838		2.2324
Na3	2.4006	2.2324

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.244		C1	Na3	N2	29.320
N2	C1	Na3	67.436

	C1	N2	Na3
C1		1.1819	3.3006
N2	1.1819		2.1187
Na3	3.3006	2.1187