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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	-147.063943
Energy at 298.15K	-147.063765
HF Energy	-146.715087
Nuclear repulsion energy	46.988358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1368	1289	0.00
2	Σ_u	994	937	597.94
3	Π_u	516	486	24.41
3	Π_u	516	486	24.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.222
N3	0.000	0.000	-1.222

	C1	N2	N3
C1		1.2219	1.2219
N2	1.2219		2.4438
N3	1.2219	2.4438

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=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	-147.030608
Energy at 298.15K	-147.030399
HF Energy	-146.612264
Nuclear repulsion energy	46.599479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1327	1250	0.00
2	Σ_u	1908	1798	52.65
3	Π_u	534	503	6.82
3	Π_u	403	380	49.77

	C1	N2	N3
C1		1.2321	1.2321
N2	1.2321		2.4642
N3	1.2321	2.4642

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)