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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	-254.471527
Energy at 298.15K	-254.470910
HF Energy	-254.190664
Nuclear repulsion energy	46.347401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2257	2089	1.67
2	Σ	366	339	61.46
3	Π	119	110	18.47
3	Π	119	110	18.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.700
N2	0.000	0.000	-1.865
Na3	0.000	0.000	1.569

	C1	N2	Na3
C1		1.1646	2.2686
N2	1.1646		3.4332
Na3	2.2686	3.4332

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

using model chemistry: CISD/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	-254.478081
Energy at 298.15K	-254.477842
HF Energy	-254.197826
Nuclear repulsion energy	51.544517

	hartrees
Energy at 0K	-254.473487
Energy at 298.15K	-254.472527
HF Energy	-254.197136
Nuclear repulsion energy	48.605498

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

	C1	N2	Na3
C1		1.1757	2.4290
N2	1.1757		2.2313
Na3	2.4290	2.2313

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.959		C1	Na3	N2	28.826
N2	C1	Na3	66.215

	C1	N2	Na3
C1		1.1743	3.3060
N2	1.1743		2.1317
Na3	3.3060	2.1317