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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	-255.125423
Energy at 298.15K	-255.124616
HF Energy	-255.125423
Nuclear repulsion energy	46.369968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2128	0.20
2	Σ	200	192	62.49
3	Π	123	118	11.78
3	Π	123	118	11.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.693
N2	0.000	0.000	-1.863
Na3	0.000	0.000	1.564

	C1	N2	Na3
C1		1.1697	2.2567
N2	1.1697		3.4264
Na3	2.2567	3.4264

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

using model chemistry: B1B95/aug-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	-255.129765
Energy at 298.15K	-255.129612
HF Energy	-255.129765
Nuclear repulsion energy	51.655473

	hartrees
Energy at 0K	-255.126482
Energy at 298.15K
HF Energy	-255.126482
Nuclear repulsion energy	48.678190

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	-0.335
2	N	-0.433
3	Na	0.768

	x	y	z	Total
	0.000	0.000	11.001	11.001
CHELPG
AIM
ESP

	x	y	z
x	3.401	0.000	-0.000
y	0.000	3.401	-0.000
z	-0.000	-0.000	5.913