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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	-255.108234
Energy at 298.15K	-255.107562
HF Energy	-255.108234
Nuclear repulsion energy	46.553019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2248	2154	1.71
2	Σ	366	351	54.38
3	Π	102	98	19.65
3	Π	102	98	19.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.684
N2	0.000	0.000	-1.855
Na3	0.000	0.000	1.553

	C1	N2	Na3
C1		1.1705	2.2375
N2	1.1705		3.4080
Na3	2.2375	3.4080

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

using model chemistry: mPW1PW91/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	-255.114882
Energy at 298.15K	-255.114612
HF Energy	-255.114882
Nuclear repulsion energy	51.670631

	hartrees
Energy at 0K	-255.110648
Energy at 298.15K
HF Energy	-255.110648
Nuclear repulsion energy	48.761953

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	-0.421
2	N	-0.224
3	Na	0.645

	x	y	z	Total
	0.000	0.000	10.398	10.398
CHELPG
AIM
ESP

	x	y	z
x	2.807	-0.000	-0.000
y	-0.000	2.807	0.000
z	-0.000	0.000	5.214