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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	-254.558942
Energy at 298.15K	-254.558286
HF Energy	-254.210380
Nuclear repulsion energy	45.914880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2050	1947	12.45
2	Σ	356	338	59.22
3	Π	110	104	16.38
3	Π	110	104	16.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.700
N2	0.000	0.000	-1.881
Na3	0.000	0.000	1.579

	C1	N2	Na3
C1		1.1815	2.2786
N2	1.1815		3.4601
Na3	2.2786	3.4601

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

using model chemistry: MP2/cc-pVTZ

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	-254.563276
Energy at 298.15K	-254.563035
HF Energy	-254.217940
Nuclear repulsion energy	51.089831

	hartrees
Energy at 0K	-254.557497
Energy at 298.15K
HF Energy	-254.217426
Nuclear repulsion energy	48.112370

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		1.1901	2.3983
N2	1.1901		2.2825
Na3	2.3983	2.2825

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	80.739		C1	Na3	N2	29.324
N2	C1	Na3	69.936

	C1	N2	Na3
C1		1.1868	3.3396
N2	1.1868		2.1529
Na3	3.3396	2.1529