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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	-255.007930
Energy at 298.15K	-255.007297
HF Energy	-254.879563
Nuclear repulsion energy	46.499574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2152	2057	5.01
2	Σ	353	338	56.68
3	Π	117	112	14.38
3	Π	117	112	14.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.690
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.558

	C1	N2	Na3
C1		1.1679	2.2476
N2	1.1679		3.4155
Na3	2.2476	3.4155

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

using model chemistry: B2PLYP=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	-255.012606
Energy at 298.15K	-255.012367
HF Energy	-254.885359
Nuclear repulsion energy	51.678924

	hartrees
Energy at 0K	-255.007982
Energy at 298.15K	-255.007034
HF Energy	-254.882828
Nuclear repulsion energy	48.756273

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		1.1782	2.3874
N2	1.1782		2.2406
Na3	2.3874	2.2406

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.282		C1	Na3	N2	29.278
N2	C1	Na3	68.440

	C1	N2	Na3
C1		1.1767	3.2923
N2	1.1767		2.1157
Na3	3.2923	2.1157