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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	-147.112554
Energy at 298.15K	-147.112271
HF Energy	-146.715346
Nuclear repulsion energy	46.308306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1267	1203	0.00
2	Σ_u	1413	1342	288.50
3	Π_u	430	408	16.84
3	Π_u	430	408	16.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.240
N3	0.000	0.000	-1.240

	C1	N2	N3
C1		1.2399	1.2399
N2	1.2399		2.4797
N3	1.2399	2.4797

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/6-31G*

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	-147.053630
Energy at 298.15K	-147.053357
HF Energy	-146.612004
Nuclear repulsion energy	46.541803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1308	1242	0.00
2	Σ_u	1766	1678	155.77
3	Π_u	533	506	8.65
3	Π_u	345	327	31.94

	C1	N2	N3
C1		1.2336	1.2336
N2	1.2336		2.4673
N3	1.2336	2.4673

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)