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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	-255.190695
Energy at 298.15K	-255.190109
HF Energy	-255.190695
Nuclear repulsion energy	46.519333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2188	2112	0.84
2	Σ	364	351	57.37
3	Π	127	123	12.22
3	Π	127	123	12.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.691
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.559

	C1	N2	Na3
C1		1.1659	2.2495
N2	1.1659		3.4154
Na3	2.2495	3.4154

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-255.193546
Energy at 298.15K	-255.193304
HF Energy	-255.193546
Nuclear repulsion energy	51.773418

	hartrees
Energy at 0K	-255.190335
Energy at 298.15K	-255.189523
HF Energy	-255.190335
Nuclear repulsion energy	48.706040

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	-0.421
2	N	-0.295
3	Na	0.716

	x	y	z	Total
	0.000	0.000	10.801	10.801
CHELPG
AIM
ESP

	x	y	z
x	3.590	-0.000	-0.000
y	-0.000	3.589	0.001
z	-0.000	0.001	6.387