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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	-252.880746
Energy at 298.15K	-252.880292
HF Energy	-252.658823
Nuclear repulsion energy	46.350156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1957	1855	23.83
2	Σ	400	380	46.83
3	Π	159	151	25.25
3	Π	159	151	25.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.658
N2	0.000	0.000	-1.859
Na3	0.000	0.000	1.542

	C1	N2	Na3
C1		1.2017	2.1999
N2	1.2017		3.4016
Na3	2.1999	3.4016

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

using model chemistry: MP2=FULL/3-21G*

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	-252.885415
Energy at 298.15K	-252.885170
HF Energy	-252.665142
Nuclear repulsion energy	51.462666

	hartrees
Energy at 0K	-252.879645
Energy at 298.15K
HF Energy	-252.670367
Nuclear repulsion energy	48.758725

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		1.2165	2.4102
N2	1.2165		2.1787
Na3	2.4102	2.1787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.483		C1	Na3	N2	30.211
N2	C1	Na3	64.306

	C1	N2	Na3
C1		1.2069	3.2769
N2	1.2069		2.0700
Na3	3.2769	2.0700