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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	-147.269103
Energy at 298.15K	-147.268752
HF Energy	-147.269103
Nuclear repulsion energy	46.142886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1243	1188	0.00
2	Σ_u	1493	1427	161.25
3	Π_u	391	374	12.67
3	Π_u	391	374	12.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.244
N3	0.000	0.000	-1.244

	C1	N2	N3
C1		1.2443	1.2443
N2	1.2443		2.4886
N3	1.2443	2.4886

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	-147.207686
Energy at 298.15K	-147.207355
HF Energy	-147.207686
Nuclear repulsion energy	46.310345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1222	0.00
2	Σ_u	1814	1734	60.64
3	Π_u	440	421	3.36
3	Π_u	357	341	28.98

Number	Element	Mulliken
1	C	0.283
2	N	-0.142
3	N	-0.142

<r²>	32.555
(<r²>)^1/2	5.706

	C1	N2	N3
C1		1.2398	1.2398
N2	1.2398		2.4796
N3	1.2398	2.4796

Number	Element	Mulliken
1	C	0.306
2	N	-0.153
3	N	-0.153

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)