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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-254.663598
Energy at 298.15K	-254.663302
HF Energy	-254.217656
Nuclear repulsion energy	47.401494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2092	2002	10.46
2	Σ	426	407	59.19
3	Π	200	192	15.37
3	Π	200	192	15.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.645
N2	0.000	0.000	-1.818
Na3	0.000	0.000	1.509

	C1	N2	Na3
C1		1.1735	2.1538
N2	1.1735		3.3273
Na3	2.1538	3.3273

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

using model chemistry: MP2=FULL/cc-pVQZ

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	-254.663535
Energy at 298.15K	-254.663211
HF Energy	-254.225681
Nuclear repulsion energy	51.924993

	hartrees
Energy at 0K	-254.660756
Energy at 298.15K	-254.660209
HF Energy	-254.225169
Nuclear repulsion energy	49.645854

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		1.1831	2.3256
N2	1.1831		2.2484
Na3	2.3256	2.2484

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	78.654		C1	Na3	N2	29.920
N2	C1	Na3	71.426

	C1	N2	Na3
C1		1.1796	3.2209
N2	1.1796		2.0413
Na3	3.2209	2.0413