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

	hartrees
Energy at 0K	-254.336893
Energy at 298.15K	-254.336402
HF Energy	-254.112254
Nuclear repulsion energy	45.766122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1938	1841	14.83
2	Σ	374	355	51.70
3	Π	155	148	21.60
3	Π	155	148	21.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
N2	0.000	0.000	-1.884
Na3	0.000	0.000	1.564

	C1	N2	Na3
C1		1.2135	2.2343
N2	1.2135		3.4477
Na3	2.2343	3.4477

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

using model chemistry: MP2=FULL/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	-254.332882
Energy at 298.15K	-254.332537
HF Energy	-254.111553
Nuclear repulsion energy	50.391473

	hartrees
Energy at 0K	-254.331289
Energy at 298.15K	-254.330639
HF Energy	-254.121908
Nuclear repulsion energy	48.012543

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		1.2241	2.3965
N2	1.2241		2.3072
Na3	2.3965	2.3072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	78.992		C1	Na3	N2	30.092
N2	C1	Na3	70.915

	C1	N2	Na3
C1		1.2158	3.3324
N2	1.2158		2.1165
Na3	3.3324	2.1165