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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	-147.152622
Energy at 298.15K	-147.152353
HF Energy	-146.747727
Nuclear repulsion energy	46.421849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1244	1187	0.00
2	Σ_u	1415	1350	287.92
3	Π_u	433	413	15.71
3	Π_u	433	413	15.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.237
N3	0.000	0.000	-1.237

	C1	N2	N3
C1		1.2368	1.2368
N2	1.2368		2.4737
N3	1.2368	2.4737

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/6-311G**

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	-147.094523
Energy at 298.15K	-147.094244
HF Energy	-146.644623
Nuclear repulsion energy	46.609347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1271	1213	0.00
2	Σ_u	1722	1643	172.38
3	Π_u	553	527	7.23
3	Π_u	322	307	30.54

	C1	N2	N3
C1		1.2319	1.2319
N2	1.2319		2.4637
N3	1.2319	2.4637

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)