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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	-147.522030
Energy at 298.15K	-147.521749
HF Energy	-147.522030
Nuclear repulsion energy	46.395905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1253	1212	0.00
2	Σ_u	1546	1496	242.08
3	Π_u	422	408	15.94
3	Π_u	422	408	15.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.238
N3	0.000	0.000	-1.238

	C1	N2	N3
C1		1.2375	1.2375
N2	1.2375		2.4750
N3	1.2375	2.4750

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/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	-147.465313
Energy at 298.15K	-147.465008
HF Energy	-147.465313
Nuclear repulsion energy	46.469346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1273	1232	0.00
2	Σ_u	1850	1789	55.72
3	Π_u	549	531	5.90
3	Π_u	298	288	30.94

	C1	N2	N3
C1		1.2356	1.2356
N2	1.2356		2.4711
N3	1.2356	2.4711

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)