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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	-147.536046
Energy at 298.15K	-147.535785
HF Energy	-147.536046
Nuclear repulsion energy	46.668518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1259	1213	0.00
2	Σ_u	1549	1492	208.11
3	Π_u	436	420	18.64
3	Π_u	436	420	18.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2303	1.2303
N2	1.2303		2.4606
N3	1.2303	2.4606

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/6-311G*

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	-147.479311
Energy at 298.15K	-147.479034
HF Energy	-147.479311
Nuclear repulsion energy	46.750227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1281	1233	0.00
2	Σ_u	1859	1791	55.57
3	Π_u	558	537	7.87
3	Π_u	321	309	35.83

	C1	N2	N3
C1		1.2281	1.2281
N2	1.2281		2.4563
N3	1.2281	2.4563

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)