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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	-147.212194
Energy at 298.15K	-147.212018
HF Energy	-146.764145
Nuclear repulsion energy	47.173505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1333	1276	0.00
2	Σ_u	1137	1088	607.65
3	Π_u	495	474	19.70
3	Π_u	495	474	19.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.217
N3	0.000	0.000	-1.217

	C1	N2	N3
C1		1.2171	1.2171
N2	1.2171		2.4342
N3	1.2171	2.4342

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/aug-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	-147.167903
Energy at 298.15K	-147.167678
HF Energy	-146.664335
Nuclear repulsion energy	47.105901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1335	1278	0.00
2	Σ_u	1649	1579	257.26
3	Π_u	579	555	9.12
3	Π_u	350	335	29.99

	C1	N2	N3
C1		1.2189	1.2189
N2	1.2189		2.4377
N3	1.2189	2.4377

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)