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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	-255.146032
Energy at 298.15K	-255.145318
HF Energy	-255.146032
Nuclear repulsion energy	46.786908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2223	2146	4.61
2	Σ	375	362	52.49
3	Π	88	85	13.00
3	Π	88	85	13.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.845
Na3	0.000	0.000	1.544

	C1	N2	Na3
C1		1.1670	2.2220
N2	1.1670		3.3890
Na3	2.2220	3.3890

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-255.154067
Energy at 298.15K	-255.153859
HF Energy	-255.154067
Nuclear repulsion energy	52.103755

	hartrees
Energy at 0K	-255.149091
Energy at 298.15K
HF Energy	-255.149091
Nuclear repulsion energy	49.069288

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	-0.161
2	N	-0.263
3	Na	0.425

	x	y	z	Total
	0.000	0.000	10.067	10.067
CHELPG
AIM
ESP

	x	y	z
x	3.172	0.000	-0.000
y	0.000	3.172	0.000
z	-0.000	0.000	5.854