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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	-15.526800
Energy at 298.15K	-15.526257
HF Energy	-15.305808
Nuclear repulsion energy	10.298115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1828	1784	12.12
2	Σ	351	342	53.54
3	Π	144	141	25.35
3	Π	144	141	25.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
N2	0.000	0.000	-1.907
Na3	0.000	0.000	1.582

	C1	N2	Na3
C1		1.2303	2.2585
N2	1.2303		3.4888
Na3	2.2585	3.4888

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

using model chemistry: MP2/CEP-121G

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	-15.522053
Energy at 298.15K	-15.521654
HF Energy	-15.305756
Nuclear repulsion energy	10.571051

	hartrees
Energy at 0K	-15.525219
Energy at 298.15K	-15.524625
HF Energy	-15.318812
Nuclear repulsion energy	10.478206

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		1.2380	2.4983
N2	1.2380		2.2520
Na3	2.4983	2.2520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	86.271		C1	Na3	N2	29.636
N2	C1	Na3	64.092

	C1	N2	Na3
C1		1.2300	3.3583
N2	1.2300		2.1284
Na3	3.3583	2.1284