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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	-254.309123
Energy at 298.15K	-254.308639
HF Energy	-254.116670
Nuclear repulsion energy	46.147488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2195	2053	0.99
2	Σ	374	349	56.55
3	Π	157	147	19.69
3	Π	157	147	19.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.684
N2	0.000	0.000	-1.870
Na3	0.000	0.000	1.563

	C1	N2	Na3
C1		1.1866	2.2464
N2	1.1866		3.4330
Na3	2.2464	3.4330

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

using model chemistry: CID/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	-254.306461
Energy at 298.15K	-254.306020
HF Energy	-254.117965
Nuclear repulsion energy	50.396623

	hartrees
Energy at 0K	-254.308687
Energy at 298.15K	-254.308096
HF Energy	-254.124538
Nuclear repulsion energy	48.455815

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		1.1985	2.6400
N2	1.1985		2.1880
Na3	2.6400	2.1880

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	98.179		C1	Na3	N2	26.702
N2	C1	Na3	55.119

	C1	N2	Na3
C1		1.1953	3.3066
N2	1.1953		2.1113
Na3	3.3066	2.1113