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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	-147.181928
Energy at 298.15K	-147.181759
HF Energy	-146.762472
Nuclear repulsion energy	47.339999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1364	1295	0.00
2	Σ_u	917	871	753.67
3	Π_u	524	498	25.19
3	Π_u	524	498	25.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.213
N3	0.000	0.000	-1.213

	C1	N2	N3
C1		1.2128	1.2128
N2	1.2128		2.4257
N3	1.2128	2.4257

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/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	-147.153478
Energy at 298.15K	-147.153270
HF Energy	-146.661739
Nuclear repulsion energy	46.861102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1306	1240	0.00
2	Σ_u	1902	1806	53.57
3	Π_u	562	533	6.90
3	Π_u	376	357	47.77

	C1	N2	N3
C1		1.2252	1.2252
N2	1.2252		2.4505
N3	1.2252	2.4505

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)