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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	-147.475036
Energy at 298.15K	-147.474792
HF Energy	-147.475036
Nuclear repulsion energy	46.880348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1282	1236	0.00
2	Σ_u	1555	1499	206.06
3	Π_u	442	426	19.33
3	Π_u	442	426	19.33

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		1.2247	1.2247
N2	1.2247		2.4495
N3	1.2247	2.4495

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/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	-147.418642
Energy at 298.15K	-147.418392
HF Energy	-147.418642
Nuclear repulsion energy	47.000630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1309	1262	0.00
2	Σ_u	1871	1804	56.29
3	Π_u	558	538	8.33
3	Π_u	340	328	35.88

Number	Element	Mulliken
1	C	0.100
2	N	-0.050
3	N	-0.050

<r²>	31.795
(<r²>)^1/2	5.639

	C1	N2	N3
C1		1.2216	1.2216
N2	1.2216		2.4432
N3	1.2216	2.4432

Number	Element	Mulliken
1	C	0.130
2	N	-0.065
3	N	-0.065

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)