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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	-254.450394
Energy at 298.15K	-254.449732
HF Energy	-254.158813
Nuclear repulsion energy	45.908190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2062	1931	14.77
2	Σ	361	338	55.81
3	Π	108	101	18.48
3	Π	108	101	18.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.880
Na3	0.000	0.000	1.572

	C1	N2	Na3
C1		1.1914	2.2605
N2	1.1914		3.4520
Na3	2.2605	3.4520

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

using model chemistry: MP2/6-31G**

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	-254.456423
Energy at 298.15K	-254.456193
HF Energy	-254.166640
Nuclear repulsion energy	51.102622

	hartrees
Energy at 0K	-254.446468
Energy at 298.15K
HF Energy	-254.164440
Nuclear repulsion energy	48.142913

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		1.2012	2.3735
N2	1.2012		2.2782
Na3	2.3735	2.2782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	79.477		C1	Na3	N2	29.839
N2	C1	Na3	70.684

	C1	N2	Na3
C1		1.1966	3.3315
N2	1.1966		2.1349
Na3	3.3315	2.1349