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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	-146.514465
Energy at 298.15K	-146.514295
HF Energy	-146.514465
Nuclear repulsion energy	46.375667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1237	1187	0.00
2	Σ_u	1474	1415	151.82
3	Π_u	495	475	12.82
3	Π_u	495	475	12.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.238
N3	0.000	0.000	-1.238

	C1	N2	N3
C1		1.2381	1.2381
N2	1.2381		2.4761
N3	1.2381	2.4761

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/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	-146.452958
Energy at 298.15K	-146.452800
HF Energy	-146.452958
Nuclear repulsion energy	46.545233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1272	1221	0.00
2	Σ_u	1805	1733	70.73
3	Π_u	531	510	3.87
3	Π_u	464	445	28.82

Number	Element	Mulliken
1	C	0.580
2	N	-0.290
3	N	-0.290

<r²>	32.203
(<r²>)^1/2	5.675

	C1	N2	N3
C1		1.2335	1.2335
N2	1.2335		2.4671
N3	1.2335	2.4671

Number	Element	Mulliken
1	C	0.602
2	N	-0.301
3	N	-0.301

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)