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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	-146.682287
Energy at 298.15K	-146.682039
HF Energy	-146.682287
Nuclear repulsion energy	46.855629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1276	1255	0.00
2	Σ_u	1728	1699	110.48
3	Π_u	441	433	22.28
3	Π_u	441	433	22.28

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		1.2254	1.2254
N2	1.2254		2.4508
N3	1.2254	2.4508

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/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	-146.636340
Energy at 298.15K	-146.636050
HF Energy	-146.636340
Nuclear repulsion energy	46.849603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1281	1260	0.00
2	Σ_u	1965	1933	31.30
3	Π_u	556	547	7.14
3	Π_u	311	306	43.25

Number	Element	Mulliken
1	C	0.294
2	N	-0.147
3	N	-0.147

<r²>	31.795
(<r²>)^1/2	5.639

	C1	N2	N3
C1		1.2255	1.2255
N2	1.2255		2.4511
N3	1.2255	2.4511

Number	Element	Mulliken
1	C	0.307
2	N	-0.153
3	N	-0.153

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)