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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	-147.137382
Energy at 298.15K	-147.137079
HF Energy	-146.734590
Nuclear repulsion energy	46.119311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1240	1240	0.00
2	Σ_u	1385	1385	361.69
3	Π_u	414	414	14.92
3	Π_u	414	414	14.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.245
N3	0.000	0.000	-1.245

	C1	N2	N3
C1		1.2449	1.2449
N2	1.2449		2.4899
N3	1.2449	2.4899

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-147.079451
Energy at 298.15K	-147.079149
HF Energy	-146.631385
Nuclear repulsion energy	46.328783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1278	0.00
2	Σ_u	1730	1730	164.83
3	Π_u	550	550	6.81
3	Π_u	301	301	27.95

	C1	N2	N3
C1		1.2393	1.2393
N2	1.2393		2.4786
N3	1.2393	2.4786

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)