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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	-254.467662
Energy at 298.15K	-254.466934
HF Energy	-254.178140
Nuclear repulsion energy	45.706173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2037	1940	15.85
2	Σ	358	341	56.15
3	Π	89	85	22.77
3	Π	89	85	22.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.693
N2	0.000	0.000	-1.888
Na3	0.000	0.000	1.580

	C1	N2	Na3
C1		1.1959	2.2721
N2	1.1959		3.4680
Na3	2.2721	3.4680

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

using model chemistry: MP2/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	-254.474113
Energy at 298.15K	-254.473858
HF Energy	-254.187915
Nuclear repulsion energy	50.934577

	hartrees
Energy at 0K	-254.467697
Energy at 298.15K
HF Energy	-254.187633
Nuclear repulsion energy	47.964191

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		1.2051	2.3999
N2	1.2051		2.2714
Na3	2.3999	2.2714

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.050		C1	Na3	N2	29.738
N2	C1	Na3	69.212

	C1	N2	Na3
C1		1.2022	3.3434
N2	1.2022		2.1412
Na3	3.3434	2.1412