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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	-145.534086
Energy at 298.15K	-145.533511
HF Energy	-145.534086
Nuclear repulsion energy	43.941697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1139	1054	0.00
2	Σ_u	1223	1132	210.75
3	Π_u	345	319	7.69
3	Π_u	345	319	7.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.307
N3	0.000	0.000	-1.307

	C1	N2	N3
C1		1.3066	1.3066
N2	1.3066		2.6133
N3	1.3066	2.6133

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/STO-3G

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	-145.476663
Energy at 298.15K	-145.476100
HF Energy	-145.476663
Nuclear repulsion energy	44.028397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1156	1070	0.00
2	Σ_u	1657	1533	140.70
3	Π_u	436	404	3.80
3	Π_u	252	233	11.93

Number	Element	Mulliken
1	C	0.111
2	N	-0.055
3	N	-0.055

<r²>	33.657
(<r²>)^1/2	5.801

	C1	N2	N3
C1		1.3041	1.3041
N2	1.3041		2.6081
N3	1.3041	2.6081

Number	Element	Mulliken
1	C	0.114
2	N	-0.057
3	N	-0.057

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)