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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	-147.226205
Energy at 298.15K	-147.225944
HF Energy	-146.762866
Nuclear repulsion energy	46.674527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1262	1188	0.00
2	Σ_u	1400	1318	341.99
3	Π_u	435	410	16.85
3	Π_u	435	410	16.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2301	1.2301
N2	1.2301		2.4603
N3	1.2301	2.4603

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVTZ

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	-147.170758
Energy at 298.15K	-147.170493
HF Energy	-146.661804
Nuclear repulsion energy	46.876664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1297	1221	0.00
2	Σ_u	1742	1640	171.82
3	Π_u	567	534	9.12
3	Π_u	323	304	30.67

	C1	N2	N3
C1		1.2248	1.2248
N2	1.2248		2.4497
N3	1.2248	2.4497

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)