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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	-146.764322
Energy at 298.15K	-146.764001
HF Energy	-146.764322
Nuclear repulsion energy	46.875235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1237	1126	0.00
2	Σ_u	1421	1294	420.27
3	Π_u	404	368	12.77
3	Π_u	404	368	12.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.225
N3	0.000	0.000	-1.225

	C1	N2	N3
C1		1.2249	1.2249
N2	1.2249		2.4497
N3	1.2249	2.4497

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/aug-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	-146.665355
Energy at 298.15K	-146.665179
HF Energy	-146.665355
Nuclear repulsion energy	47.763071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1409	1283	0.00
2	Σ_u	1503	1369	438.53
3	Π_u	646	588	19.07
3	Π_u	360	328	19.63

Number	Element	Mulliken
1	C	0.264
2	N	-0.132
3	N	-0.132

<r²>	31.846
(<r²>)^1/2	5.643

	C1	N2	N3
C1		1.2021	1.2021
N2	1.2021		2.4042
N3	1.2021	2.4042

Number	Element	Mulliken
1	C	0.223
2	N	-0.111
3	N	-0.111

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)