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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	-147.550002
Energy at 298.15K	-147.549749
HF Energy	-147.550002
Nuclear repulsion energy	46.726288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1258	1219	0.00
2	Σ_u	1542	1493	227.47
3	Π_u	437	423	18.20
3	Π_u	437	423	18.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.229
N3	0.000	0.000	-1.229

	C1	N2	N3
C1		1.2288	1.2288
N2	1.2288		2.4575
N3	1.2288	2.4575

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/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	-147.493397
Energy at 298.15K	-147.493119
HF Energy	-147.493397
Nuclear repulsion energy	46.809054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1238	0.00
2	Σ_u	1849	1791	57.75
3	Π_u	561	544	7.97
3	Π_u	315	305	34.44

	C1	N2	N3
C1		1.2266	1.2266
N2	1.2266		2.4532
N3	1.2266	2.4532

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)