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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	-254.447299
Energy at 298.15K	-254.446663
HF Energy	-254.161930
Nuclear repulsion energy	46.300259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2297	2156	1.08
2	Σ	363	341	58.70
3	Π	116	109	17.57
3	Π	116	109	17.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.695
N2	0.000	0.000	-1.866
Na3	0.000	0.000	1.566

	C1	N2	Na3
C1		1.1710	2.2609
N2	1.1710		3.4319
Na3	2.2609	3.4319

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

using model chemistry: MP3/6-31G*

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	-254.454346
Energy at 298.15K	-254.454098
HF Energy	-254.169452
Nuclear repulsion energy	51.414742

	hartrees
Energy at 0K	-254.446368
Energy at 298.15K
HF Energy	-254.166382
Nuclear repulsion energy	48.543752

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		1.1826	2.4039
N2	1.1826		2.2521
Na3	2.4039	2.2521

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.542		C1	Na3	N2	29.196
N2	C1	Na3	68.262

	C1	N2	Na3
C1		1.1807	3.3074
N2	1.1807		2.1266
Na3	3.3074	2.1266