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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-255.134731
Energy at 298.15K	-255.134215
HF Energy	-255.134731
Nuclear repulsion energy	46.687256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2251	2147	0.69
2	Σ	366	349	59.80
3	Π	148	142	19.56
3	Π	148	142	19.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.690
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1605	2.2437
N2	1.1605		3.4042
Na3	2.2437	3.4042

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

using model chemistry: mPW1PW91/TZVP

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	-255.134928
Energy at 298.15K	-255.134639
HF Energy	-255.134928
Nuclear repulsion energy	51.782847

	hartrees
Energy at 0K	-255.135319
Energy at 298.15K	-255.134678
HF Energy	-255.135319
Nuclear repulsion energy	48.831622

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	-0.592
2	N	-0.281
3	Na	0.873

	x	y	z	Total
	0.000	0.000	10.876	10.876
CHELPG
AIM
ESP

<r²>	63.297
(<r²>)^1/2	7.956