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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	-255.098345
Energy at 298.15K	-255.097852
HF Energy	-255.098345
Nuclear repulsion energy	46.536106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2244	2136	0.09
2	Σ	365	348	61.73
3	Π	157	149	17.15
3	Π	157	149	17.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.685
N2	0.000	0.000	-1.855
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1705	2.2391
N2	1.1705		3.4096
Na3	2.2391	3.4096

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

using model chemistry: mPW1PW91/6-31+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	-255.100290
Energy at 298.15K	-255.099983
HF Energy	-255.100290
Nuclear repulsion energy	51.514010

	hartrees
Energy at 0K	-255.098989
Energy at 298.15K	-255.098320
HF Energy	-255.098989
Nuclear repulsion energy	48.667983

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	-0.408
2	N	-0.457
3	Na	0.865

	x	y	z	Total
	0.000	0.000	10.932	10.932
CHELPG
AIM
ESP

<r²>	63.599
(<r²>)^1/2	7.975