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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	-146.649662
Energy at 298.15K	-146.649394
HF Energy	-146.649662
Nuclear repulsion energy	46.481370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1271	1257	0.00
2	Σ_u	1732	1713	105.09
3	Π_u	427	423	18.43
3	Π_u	427	423	18.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.235
N3	0.000	0.000	-1.235

	C1	N2	N3
C1		1.2352	1.2352
N2	1.2352		2.4705
N3	1.2352	2.4705

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/cc-pVDZ

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	-146.602847
Energy at 298.15K	-146.602535
HF Energy	-146.602847
Nuclear repulsion energy	46.473333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1276	1262	0.00
2	Σ_u	1968	1947	31.36
3	Π_u	538	532	5.58
3	Π_u	300	297	36.59

Number	Element	Mulliken
1	C	0.083
2	N	-0.042
3	N	-0.042

<r²>	31.930
(<r²>)^1/2	5.651

	C1	N2	N3
C1		1.2355	1.2355
N2	1.2355		2.4709
N3	1.2355	2.4709

Number	Element	Mulliken
1	C	0.097
2	N	-0.049
3	N	-0.049

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)