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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	-254.593775
Energy at 298.15K	-254.593119
HF Energy	-254.213499
Nuclear repulsion energy	46.442546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2296	2141	0.91
2	Σ	329	307	61.43
3	Π	118	110	15.19
3	Π	118	110	15.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.704
N2	0.000	0.000	-1.862
Na3	0.000	0.000	1.569

	C1	N2	Na3
C1		1.1574	2.2733
N2	1.1574		3.4307
Na3	2.2733	3.4307

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

using model chemistry: MP3=FULL/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	-254.599681
Energy at 298.15K	-254.599446
HF Energy	-254.220645
Nuclear repulsion energy	51.630810

	hartrees
Energy at 0K	-254.594230
Energy at 298.15K
HF Energy	-254.219536
Nuclear repulsion energy	48.896870

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		1.1684	2.4139
N2	1.1684		2.2463
Na3	2.4139	2.2463

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.611		C1	Na3	N2	28.752
N2	C1	Na3	67.638

	C1	N2	Na3
C1		1.1668	3.2866
N2	1.1668		2.1198
Na3	3.2866	2.1198