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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	-147.373957
Energy at 298.15K	-147.373677
HF Energy	-147.373957
Nuclear repulsion energy	46.478008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1242	1228	0.00
2	Σ_u	1616	1598	137.54
3	Π_u	423	418	18.56
3	Π_u	423	418	18.56

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		1.2353	1.2353
N2	1.2353		2.4707
N3	1.2353	2.4707

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBEultrafine/TZVP

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	-147.323482
Energy at 298.15K	-147.323173
HF Energy	-147.323482
Nuclear repulsion energy	46.490640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1249	1235	0.00
2	Σ_u	1882	1861	30.60
3	Π_u	532	526	5.08
3	Π_u	309	305	38.47

Number	Element	Mulliken
1	C	0.048
2	N	-0.024
3	N	-0.024

<r²>	32.231
(<r²>)^1/2	5.677

	C1	N2	N3
C1		1.2350	1.2350
N2	1.2350		2.4700
N3	1.2350	2.4700

Number	Element	Mulliken
1	C	0.073
2	N	-0.036
3	N	-0.036

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)