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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	-146.500561
Energy at 298.15K	-146.500393
HF Energy	-146.500561
Nuclear repulsion energy	46.357914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1236	1187	0.00
2	Σ_u	1470	1412	152.68
3	Π_u	494	474	12.88
3	Π_u	494	474	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.239
N3	0.000	0.000	-1.239

	C1	N2	N3
C1		1.2385	1.2385
N2	1.2385		2.4771
N3	1.2385	2.4771

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/3-21G

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	-146.438912
Energy at 298.15K	-146.438757
HF Energy	-146.438912
Nuclear repulsion energy	46.527793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1272	1222	0.00
2	Σ_u	1803	1732	71.02
3	Π_u	530	509	3.80
3	Π_u	464	445	28.72

Number	Element	Mulliken
1	C	0.586
2	N	-0.293
3	N	-0.293

<r²>	32.226
(<r²>)^1/2	5.677

	C1	N2	N3
C1		1.2340	1.2340
N2	1.2340		2.4680
N3	1.2340	2.4680

Number	Element	Mulliken
1	C	0.608
2	N	-0.304
3	N	-0.304

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)