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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	-147.406590
Energy at 298.15K	-147.406277
HF Energy	-147.406590
Nuclear repulsion energy	46.224943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1237	1216	0.00
2	Σ_u	1607	1579	158.26
3	Π_u	409	402	16.62
3	Π_u	409	402	16.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.242
N3	0.000	0.000	-1.242

	C1	N2	N3
C1		1.2421	1.2421
N2	1.2421		2.4842
N3	1.2421	2.4842

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/6-31+G**

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	-147.353090
Energy at 298.15K	-147.352758
HF Energy	-147.353090
Nuclear repulsion energy	46.253434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1250	1228	0.00
2	Σ_u	1870	1837	34.50
3	Π_u	515	506	4.55
3	Π_u	303	297	33.78

Number	Element	Mulliken
1	C	0.519
2	N	-0.259
3	N	-0.259

<r²>	32.470
(<r²>)^1/2	5.698

	C1	N2	N3
C1		1.2413	1.2413
N2	1.2413		2.4827
N3	1.2413	2.4827

Number	Element	Mulliken
1	C	0.523
2	N	-0.262
3	N	-0.262

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)