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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	-146.651680
Energy at 298.15K	-146.651186
HF Energy	-146.651680
Nuclear repulsion energy	45.981536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1167	1054	0.00
2	Σ_u	1528	1379	201.95
3	Π_u	326	295	8.66
3	Π_u	326	295	8.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.249
N3	0.000	0.000	-1.249

	C1	N2	N3
C1		1.2487	1.2487
N2	1.2487		2.4973
N3	1.2487	2.4973

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-31G

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	-146.543422
Energy at 298.15K	-146.543187
HF Energy	-146.543422
Nuclear repulsion energy	47.088706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1376	1243	0.00
2	Σ_u	1473	1330	250.02
3	Π_u	498	449	11.55
3	Π_u	404	365	16.44

Number	Element	Mulliken
1	C	0.282
2	N	-0.141
3	N	-0.141

<r²>	32.971
(<r²>)^1/2	5.742

	C1	N2	N3
C1		1.2193	1.2193
N2	1.2193		2.4386
N3	1.2193	2.4386

Number	Element	Mulliken
1	C	0.296
2	N	-0.148
3	N	-0.148

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)