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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	-147.052255
Energy at 298.15K	-147.052057
HF Energy	-146.715175
Nuclear repulsion energy	46.936385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1364	1277	0.00
2	Σ_u	982	919	601.25
3	Π_u	501	469	24.22
3	Π_u	501	469	24.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.223
N3	0.000	0.000	-1.223

	C1	N2	N3
C1		1.2233	1.2233
N2	1.2233		2.4465
N3	1.2233	2.4465

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/6-31G**

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	-147.018929
Energy at 298.15K	-147.018696
HF Energy	-146.612029
Nuclear repulsion energy	46.547264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1324	1240	0.00
2	Σ_u	1898	1778	54.10
3	Π_u	519	486	6.74
3	Π_u	386	361	49.55

	C1	N2	N3
C1		1.2335	1.2335
N2	1.2335		2.4670
N3	1.2335	2.4670

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)