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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	-146.150606
Energy at 298.15K	-146.150360
HF Energy	-145.895129
Nuclear repulsion energy	45.829942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1170	1124	0.00
2	Σ_u	1294	1244	182.29
3	Π_u	457	439	11.64
3	Π_u	457	439	11.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.253
N3	0.000	0.000	-1.253

	C1	N2	N3
C1		1.2528	1.2528
N2	1.2528		2.5056
N3	1.2528	2.5056

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/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	-146.087329
Energy at 298.15K	-146.087078
HF Energy	-145.785517
Nuclear repulsion energy	46.024275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1193	1146	0.00
2	Σ_u	1597	1535	154.92
3	Π_u	473	455	3.52
3	Π_u	420	404	26.78

	C1	N2	N3
C1		1.2475	1.2475
N2	1.2475		2.4950
N3	1.2475	2.4950

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)