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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	-147.472597
Energy at 298.15K	-147.472368
HF Energy	-147.472597
Nuclear repulsion energy	46.963972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1292	1240	0.00
2	Σ_u	1556	1494	205.34
3	Π_u	450	433	19.77
3	Π_u	450	433	19.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.223
N3	0.000	0.000	-1.223

	C1	N2	N3
C1		1.2225	1.2225
N2	1.2225		2.4451
N3	1.2225	2.4451

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-311G**

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	-147.418145
Energy at 298.15K	-147.417902
HF Energy	-147.418145
Nuclear repulsion energy	47.082606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1319	1267	0.00
2	Σ_u	1870	1795	69.77
3	Π_u	571	549	9.47
3	Π_u	338	325	34.85

Number	Element	Mulliken
1	C	0.332
2	N	-0.166
3	N	-0.166

<r²>	31.599
(<r²>)^1/2	5.621

	C1	N2	N3
C1		1.2195	1.2195
N2	1.2195		2.4389
N3	1.2195	2.4389

Number	Element	Mulliken
1	C	0.349
2	N	-0.174
3	N	-0.174

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)