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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	-147.434994
Energy at 298.15K	-147.434785
HF Energy	-147.434994
Nuclear repulsion energy	46.707329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1280	1230	0.00
2	Σ_u	1577	1516	209.37
3	Π_u	464	446	20.22
3	Π_u	464	446	20.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.229
N3	0.000	0.000	-1.229

	C1	N2	N3
C1		1.2293	1.2293
N2	1.2293		2.4585
N3	1.2293	2.4585

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-31G(2df,p)

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	-147.378110
Energy at 298.15K	-147.377886
HF Energy	-147.378110
Nuclear repulsion energy	46.828725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1306	1256	0.00
2	Σ_u	1882	1809	67.95
3	Π_u	586	563	11.03
3	Π_u	350	336	34.07

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

<r²>	31.677
(<r²>)^1/2	5.628

	C1	N2	N3
C1		1.2261	1.2261
N2	1.2261		2.4522
N3	1.2261	2.4522

Number	Element	Mulliken
1	C	0.556
2	N	-0.278
3	N	-0.278

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)