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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	-147.158819
Energy at 298.15K	-147.158659
HF Energy	-146.747634
Nuclear repulsion energy	47.225743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1358	1288	0.00
2	Σ_u	939	890	650.77
3	Π_u	528	501	23.88
3	Π_u	528	501	23.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.216
N3	0.000	0.000	-1.216

	C1	N2	N3
C1		1.2158	1.2158
N2	1.2158		2.4315
N3	1.2158	2.4315

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/6-311G**

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	-147.126206
Energy at 298.15K	-147.126021
HF Energy	-146.645560
Nuclear repulsion energy	46.805309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1312	1245	0.00
2	Σ_u	1894	1796	55.44
3	Π_u	564	535	6.10
3	Π_u	399	379	48.70

	C1	N2	N3
C1		1.2267	1.2267
N2	1.2267		2.4534
N3	1.2267	2.4534

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)