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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	-255.108314
Energy at 298.15K	-255.107674
HF Energy	-255.108314
Nuclear repulsion energy	46.374700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2142	2124	6.71
2	Σ	357	354	43.51
3	Π	117	116	16.05
3	Π	117	116	16.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.861
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1828	2.2315
N2	1.1828		3.4144
Na3	2.2315	3.4144

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

using model chemistry: BLYP/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	-255.113355
Energy at 298.15K	-255.113093
HF Energy	-255.113355
Nuclear repulsion energy	51.503315

	hartrees
Energy at 0K	-255.105926
Energy at 298.15K
HF Energy	-255.105926
Nuclear repulsion energy	48.484028

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	-0.055
2	N	-0.444
3	Na	0.498

	x	y	z	Total
	0.000	0.000	9.729	9.729
CHELPG
AIM
ESP

	x	y	z
x	3.339	0.000	-0.000
y	0.000	3.340	0.000
z	-0.000	0.000	7.494