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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	-147.369939
Energy at 298.15K	-147.369705
HF Energy	-147.369939
Nuclear repulsion energy	46.877588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1286	1235	0.00
2	Σ_u	1565	1503	220.76
3	Π_u	448	430	19.43
3	Π_u	448	430	19.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.225
N3	0.000	0.000	-1.225

	C1	N2	N3
C1		1.2248	1.2248
N2	1.2248		2.4496
N3	1.2248	2.4496

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/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	-147.311128
Energy at 298.15K	-147.310883
HF Energy	-147.311128
Nuclear repulsion energy	47.017905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1318	1265	0.00
2	Σ_u	1876	1802	72.82
3	Π_u	573	550	9.44
3	Π_u	336	323	35.45

Number	Element	Mulliken
1	C	0.336
2	N	-0.168
3	N	-0.168

<r²>	31.717
(<r²>)^1/2	5.632

	C1	N2	N3
C1		1.2211	1.2211
N2	1.2211		2.4423
N3	1.2211	2.4423

Number	Element	Mulliken
1	C	0.358
2	N	-0.179
3	N	-0.179

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)