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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	-255.158215
Energy at 298.15K	-255.157537
HF Energy	-255.158215
Nuclear repulsion energy	46.589863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2155	2.89
2	Σ	370	359	51.70
3	Π	99	96	19.01
3	Π	99	96	19.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.680
N2	0.000	0.000	-1.853
Na3	0.000	0.000	1.550

	C1	N2	Na3
C1		1.1725	2.2302
N2	1.1725		3.4028
Na3	2.2302	3.4028

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-255.165195
Energy at 298.15K	-255.164932
HF Energy	-255.165195
Nuclear repulsion energy	51.717063

	hartrees
Energy at 0K	-255.161049
Energy at 298.15K
HF Energy	-255.161049
Nuclear repulsion energy	48.758434

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	-0.392
2	N	-0.201
3	Na	0.593

	x	y	z	Total
	0.000	0.000	10.165	10.165
CHELPG
AIM
ESP

<r²>	63.030
(<r²>)^1/2	7.939