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

	hartrees
Energy at 0K	-254.954338
Energy at 298.15K
HF Energy	-254.220929
Nuclear repulsion energy	51.672930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1988	1988	8.51
2	A'	374	374	71.58
3	A'	199	199	7.49

Atom	x (Å)	y (Å)
C1	1.081	0.624
N2	0.000	1.114
Na3	-0.590	-1.049

	C1	N2	Na3
C1		1.1872	2.3642
N2	1.1872		2.2413
Na3	2.3642	2.2413

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

using model chemistry: MP2=FULL/aug-cc-pCVTZ

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	-254.949693
Energy at 298.15K
HF Energy	-254.221487
Nuclear repulsion energy	48.555696

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	80.882		C1	Na3	N2	29.724
N2	C1	Na3	69.394

	C1	N2	Na3
C1		1.1839	3.3046
N2	1.1839		2.1207
Na3	3.3046	2.1207

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	180.000		C1	Na3	N2	0.000
N2	C1	Na3	0.000