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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	-147.103031
Energy at 298.15K	-147.102862
HF Energy	-146.747698
Nuclear repulsion energy	47.187049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1354	1287	0.00
2	Σ_u	929	882	653.71
3	Π_u	524	497	23.71
3	Π_u	524	497	23.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.217
N3	0.000	0.000	-1.217

	C1	N2	N3
C1		1.2168	1.2168
N2	1.2168		2.4335
N3	1.2168	2.4335

All results from a given calculation for NCN (Cyanoimidogen)

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

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	-147.070385
Energy at 298.15K	-147.070192
HF Energy	-146.645388
Nuclear repulsion energy	46.766504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1309	1244	0.00
2	Σ_u	1886	1792	56.72
3	Π_u	559	531	6.04
3	Π_u	394	375	48.55

	C1	N2	N3
C1		1.2277	1.2277
N2	1.2277		2.4554
N3	1.2277	2.4554

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)