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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-147.079146
Energy at 298.15K	-147.078922
HF Energy	-146.715402
Nuclear repulsion energy	46.741728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1332	1248	0.00
2	Σ_u	1171	1098	473.38
3	Π_u	469	439	19.49
3	Π_u	469	439	19.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.228
N3	0.000	0.000	-1.228

	C1	N2	N3
C1		1.2284	1.2284
N2	1.2284		2.4567
N3	1.2284	2.4567

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31G**

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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	-147.030105
Energy at 298.15K	-147.029838
HF Energy	-146.612846
Nuclear repulsion energy	46.743961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1349	1264	0.00
2	Σ_u	1645	1542	248.31
3	Π_u	527	494	9.09
3	Π_u	350	328	32.48

	C1	N2	N3
C1		1.2283	1.2283
N2	1.2283		2.4566
N3	1.2283	2.4566

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)