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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	-254.470905
Energy at 298.15K	-254.470233
HF Energy	-254.181535
Nuclear repulsion energy	46.207400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2276	2140	1.73
2	Σ	361	340	58.91
3	Π	104	97	21.69
3	Π	104	97	21.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.695
N2	0.000	0.000	-1.869
Na3	0.000	0.000	1.568

	C1	N2	Na3
C1		1.1745	2.2632
N2	1.1745		3.4378
Na3	2.2632	3.4378

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

using model chemistry: MP3=FULL/cc-pVDZ

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	-254.478160
Energy at 298.15K	-254.477875
HF Energy	-254.190885
Nuclear repulsion energy	51.350137

	hartrees
Energy at 0K	-254.473472
Energy at 298.15K
HF Energy	-254.189850
Nuclear repulsion energy	48.494916

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		1.1858	2.4231
N2	1.1858		2.2397
Na3	2.4231	2.2397

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.045		C1	Na3	N2	29.126
N2	C1	Na3	66.828

	C1	N2	Na3
C1		1.1853	3.3088
N2	1.1853		2.1235
Na3	3.3088	2.1235