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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	-254.616142
Energy at 298.15K	-254.615685
HF Energy	-254.213955
Nuclear repulsion energy	47.403869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2235	2125	1.40
2	Σ	421	400	61.73
3	Π	149	142	13.32
3	Π	149	142	13.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.658
N2	0.000	0.000	-1.820
Na3	0.000	0.000	1.517

	C1	N2	Na3
C1		1.1620	2.1742
N2	1.1620		3.3362
Na3	2.1742	3.3362

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

using model chemistry: CCSD=FULL/aug-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	-254.618009
Energy at 298.15K	-254.617743
HF Energy	-254.221101
Nuclear repulsion energy	52.456451

	hartrees
Energy at 0K	-254.617475
Energy at 298.15K
HF Energy	-254.220385
Nuclear repulsion energy	49.766584

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		1.1717	2.3548
N2	1.1717		2.1842
Na3	2.3548	2.1842

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.285		C1	Na3	N2	29.614
N2	C1	Na3	67.101

	C1	N2	Na3
C1		1.1700	3.2164
N2	1.1700		2.0464
Na3	3.2164	2.0464