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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	-147.321547
Energy at 298.15K	-147.321272
HF Energy	-147.321547
Nuclear repulsion energy	46.595084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1293	1232	0.00
2	Σ_u	1572	1498	206.76
3	Π_u	428	408	18.56
3	Π_u	428	408	18.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2322	1.2322
N2	1.2322		2.4645
N3	1.2322	2.4645

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/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	-147.261996
Energy at 298.15K	-147.261717
HF Energy	-147.261996
Nuclear repulsion energy	46.744622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1326	1264	0.00
2	Σ_u	1891	1802	69.14
3	Π_u	539	514	8.91
3	Π_u	330	314	33.97

Number	Element	Mulliken
1	C	0.598
2	N	-0.299
3	N	-0.299

<r²>	31.867
(<r²>)^1/2	5.645

	C1	N2	N3
C1		1.2283	1.2283
N2	1.2283		2.4566
N3	1.2283	2.4566

Number	Element	Mulliken
1	C	0.629
2	N	-0.314
3	N	-0.314

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)