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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	-147.434299
Energy at 298.15K	-147.434110
HF Energy	-147.434299
Nuclear repulsion energy	46.835344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1301	1239	0.00
2	Σ_u	1370	1305	338.80
3	Π_u	480	457	18.92
3	Π_u	480	457	18.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.226
N3	0.000	0.000	-1.226

	C1	N2	N3
C1		1.2259	1.2259
N2	1.2259		2.4518
N3	1.2259	2.4518

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/6-31G(2df,p)

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	-147.381505
Energy at 298.15K	-147.381310
HF Energy	-147.381505
Nuclear repulsion energy	47.011151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1340	1276	0.00
2	Σ_u	1785	1700	130.69
3	Π_u	603	574	12.40
3	Π_u	367	349	29.00

Number	Element	Mulliken
1	C	0.448
2	N	-0.224
3	N	-0.224

<r²>	31.594
(<r²>)^1/2	5.621

	C1	N2	N3
C1		1.2213	1.2213
N2	1.2213		2.4426
N3	1.2213	2.4426

Number	Element	Mulliken
1	C	0.483
2	N	-0.241
3	N	-0.241

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)