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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	-255.084658
Energy at 298.15K	-255.084077
HF Energy	-255.084658
Nuclear repulsion energy	46.586547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2227	2145	2.17
2	Σ	365	351	57.07
3	Π	129	124	17.40
3	Π	129	124	17.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.690
N2	0.000	0.000	-1.854
Na3	0.000	0.000	1.556

	C1	N2	Na3
C1		1.1642	2.2462
N2	1.1642		3.4105
Na3	2.2462	3.4105

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

using model chemistry: B3PW91/6-311G**

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	-255.089041
Energy at 298.15K	-255.088791
HF Energy	-255.089041
Nuclear repulsion energy	51.771784

	hartrees
Energy at 0K	-255.085463
Energy at 298.15K	-255.084638
HF Energy	-255.085463
Nuclear repulsion energy	48.800130

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	-0.352
2	N	-0.333
3	Na	0.685

	x	y	z	Total
	0.000	0.000	10.590	10.590
CHELPG
AIM
ESP

	x	y	z
x	2.616	0.000	-0.000
y	0.000	2.616	0.000
z	-0.000	0.000	5.427