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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	-147.353959
Energy at 298.15K	-147.353713
HF Energy	-146.772664
Nuclear repulsion energy	46.937058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1282	1282	0.00
2	Σ_u	1426	1426	349.97
3	Π_u	443	443	17.60
3	Π_u	443	443	17.60

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		1.2232	1.2232
N2	1.2232		2.4465
N3	1.2232	2.4465

All results from a given calculation for NCN (Cyanoimidogen)

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

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	-147.299870
Energy at 298.15K	-147.299616
HF Energy	-146.672657
Nuclear repulsion energy	47.121954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1315	1315	0.00
2	Σ_u	1758	1758	166.65
3	Π_u	577	577	9.22
3	Π_u	327	327	30.91

	C1	N2	N3
C1		1.2185	1.2185
N2	1.2185		2.4369
N3	1.2185	2.4369

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)