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

	hartrees
Energy at 0K	-254.329821
Energy at 298.15K	-254.329304
HF Energy	-254.115242
Nuclear repulsion energy	45.879526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2101	2024	1.74
2	Σ	367	354	51.44
3	Π	149	144	19.12
3	Π	149	144	19.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.683
N2	0.000	0.000	-1.881
Na3	0.000	0.000	1.569

	C1	N2	Na3
C1		1.1971	2.2528
N2	1.1971		3.4499
Na3	2.2528	3.4499

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

using model chemistry: QCISD/6-31G

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	-254.327593
Energy at 298.15K	-254.327208
HF Energy	-254.115851
Nuclear repulsion energy	50.385070

	hartrees
Energy at 0K	-254.328923
Energy at 298.15K	-254.328295
HF Energy	-254.123348
Nuclear repulsion energy	48.184208

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		1.2092	2.5493
N2	1.2092		2.2260
Na3	2.5493	2.2260

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	90.868		C1	Na3	N2	28.313
N2	C1	Na3	60.819

	C1	N2	Na3
C1		1.2059	3.3233
N2	1.2059		2.1174
Na3	3.3233	2.1174