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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	-146.681355
Energy at 298.15K	-146.681167
HF Energy	-146.681355
Nuclear repulsion energy	46.099213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1203	1166	0.00
2	Σ_u	1448	1403	148.91
3	Π_u	484	469	11.93
3	Π_u	484	469	11.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.245
N3	0.000	0.000	-1.245

	C1	N2	N3
C1		1.2455	1.2455
N2	1.2455		2.4910
N3	1.2455	2.4910

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/3-21G

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	-146.622064
Energy at 298.15K	-146.621883
HF Energy	-146.622064
Nuclear repulsion energy	46.197899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1227	1188	0.00
2	Σ_u	1768	1712	62.42
3	Π_u	522	506	2.69
3	Π_u	446	432	28.48

	C1	N2	N3
C1		1.2428	1.2428
N2	1.2428		2.4856
N3	1.2428	2.4856

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)