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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	-254.564183
Energy at 298.15K	-254.563543
HF Energy	-254.212426
Nuclear repulsion energy	46.022992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2054	1958	13.84
2	Σ	358	341	60.21
3	Π	113	107	15.63
3	Π	113	107	15.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.697
N2	0.000	0.000	-1.877
Na3	0.000	0.000	1.574

	C1	N2	Na3
C1		1.1798	2.2712
N2	1.1798		3.4510
Na3	2.2712	3.4510

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

using model chemistry: MP2/cc-pCVTZ

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	-254.568351
Energy at 298.15K	-254.568113
HF Energy	-254.219770
Nuclear repulsion energy	51.220495

	hartrees
Energy at 0K	-254.562899
Energy at 298.15K	-254.561890
HF Energy	-254.219613
Nuclear repulsion energy	48.268860

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		1.1884	2.3924
N2	1.1884		2.2739
Na3	2.3924	2.2739

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	80.850		C1	Na3	N2	29.367
N2	C1	Na3	69.783

	C1	N2	Na3
C1		1.1850	3.3276
N2	1.1850		2.1426
Na3	3.3276	2.1426