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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	-147.133601
Energy at 298.15K	-147.133290
HF Energy	-146.734408
Nuclear repulsion energy	46.020039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1229	1191	0.00
2	Σ_u	1409	1365	336.30
3	Π_u	409	396	14.59
3	Π_u	409	396	14.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.248
N3	0.000	0.000	-1.248

	C1	N2	N3
C1		1.2476	1.2476
N2	1.2476		2.4952
N3	1.2476	2.4952

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/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	-147.075957
Energy at 298.15K	-147.075622
HF Energy	-146.630618
Nuclear repulsion energy	46.192414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1254	1215	0.00
2	Σ_u	1702	1649	174.81
3	Π_u	542	525	6.20
3	Π_u	281	272	27.68

	C1	N2	N3
C1		1.2430	1.2430
N2	1.2430		2.4859
N3	1.2430	2.4859

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)