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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	-255.045290
Energy at 298.15K	-255.044757
HF Energy	-255.045290
Nuclear repulsion energy	46.036977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2141	2104	0.64
2	Σ	349	343	55.69
3	Π	150	148	16.86
3	Π	150	148	16.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.694
N2	0.000	0.000	-1.876
Na3	0.000	0.000	1.572

	C1	N2	Na3
C1		1.1820	2.2656
N2	1.1820		3.4476
Na3	2.2656	3.4476

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

using model chemistry: B97D3/6-31+G**

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	-255.046541
Energy at 298.15K	-255.046193
HF Energy	-255.046541
Nuclear repulsion energy	50.862780

	hartrees
Energy at 0K	-255.045623
Energy at 298.15K	-255.044929
HF Energy	-255.045623
Nuclear repulsion energy	48.121573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

Number	Element	Mulliken
1	C	-0.458
2	N	-0.429
3	Na	0.887

	x	y	z	Total
	0.000	0.000	10.830	10.830
CHELPG
AIM
ESP

	x	y	z
x	3.150	0.000	0.001
y	0.000	3.150	0.001
z	0.001	0.001	7.296