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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	-254.450519
Energy at 298.15K	-254.449880
HF Energy	-254.161345
Nuclear repulsion energy	46.195445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2232	2092	3.14
2	Σ	362	339	57.49
3	Π	114	107	17.95
3	Π	114	107	17.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.694
N2	0.000	0.000	-1.870
Na3	0.000	0.000	1.568

	C1	N2	Na3
C1		1.1759	2.2617
N2	1.1759		3.4376
Na3	2.2617	3.4376

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

using model chemistry: CCD/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	-254.457240
Energy at 298.15K	-254.456995
HF Energy	-254.168962
Nuclear repulsion energy	51.350186

	hartrees
Energy at 0K	-254.449185
Energy at 298.15K
HF Energy	-254.165997
Nuclear repulsion energy	48.438385

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		1.1871	2.4014
N2	1.1871		2.2532
Na3	2.4014	2.2532

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.273		C1	Na3	N2	29.330
N2	C1	Na3	68.397

	C1	N2	Na3
C1		1.1847	3.3138
N2	1.1847		2.1291
Na3	3.3138	2.1291