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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	-147.278875
Energy at 298.15K	-147.278477
HF Energy	-147.278875
Nuclear repulsion energy	45.673791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1196	1180	0.00
2	Σ_u	1544	1523	111.65
3	Π_u	369	364	12.46
3	Π_u	369	364	12.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.257
N3	0.000	0.000	-1.257

	C1	N2	N3
C1		1.2571	1.2571
N2	1.2571		2.5142
N3	1.2571	2.5142

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/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	-147.226268
Energy at 298.15K	-147.225864
HF Energy	-147.226268
Nuclear repulsion energy	45.688006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1204	1187	0.00
2	Σ_u	1828	1803	35.89
3	Π_u	417	411	1.68
3	Π_u	315	311	31.26

Number	Element	Mulliken
1	C	0.263
2	N	-0.132
3	N	-0.132

<r²>	32.950
(<r²>)^1/2	5.740

	C1	N2	N3
C1		1.2567	1.2567
N2	1.2567		2.5134
N3	1.2567	2.5134

Number	Element	Mulliken
1	C	0.287
2	N	-0.144
3	N	-0.144

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)