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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	-146.107578
Energy at 298.15K	-146.107398
HF Energy	-145.895425
Nuclear repulsion energy	46.521037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1255	1167	0.00
2	Σ_u	1145	1065	252.74
3	Π_u	502	467	13.02
3	Π_u	502	467	13.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2342	1.2342
N2	1.2342		2.4684
N3	1.2342	2.4684

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/3-21G*

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	-146.045061
Energy at 298.15K	-146.044878
HF Energy	-145.788685
Nuclear repulsion energy	46.718200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1310	1219	0.00
2	Σ_u	1446	1345	237.09
3	Π_u	502	468	5.68
3	Π_u	465	432	26.69

	C1	N2	N3
C1		1.2290	1.2290
N2	1.2290		2.4580
N3	1.2290	2.4580

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)