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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	-147.384176
Energy at 298.15K	-147.383945
HF Energy	-147.384176
Nuclear repulsion energy	46.926728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1284	1234	0.00
2	Σ_u	1555	1495	244.76
3	Π_u	449	431	19.33
3	Π_u	449	431	19.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.224
N3	0.000	0.000	-1.224

	C1	N2	N3
C1		1.2235	1.2235
N2	1.2235		2.4470
N3	1.2235	2.4470

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/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	-147.325654
Energy at 298.15K	-147.325405
HF Energy	-147.325654
Nuclear repulsion energy	47.064567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1314	1262	0.00
2	Σ_u	1864	1791	77.37
3	Π_u	577	554	9.85
3	Π_u	329	316	34.37

Number	Element	Mulliken
1	C	0.070
2	N	-0.035
3	N	-0.035

<r²>	31.668
(<r²>)^1/2	5.627

	C1	N2	N3
C1		1.2199	1.2199
N2	1.2199		2.4399
N3	1.2199	2.4399

Number	Element	Mulliken
1	C	0.089
2	N	-0.044
3	N	-0.044

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)