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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	-146.718815
Energy at 298.15K	-146.718432
HF Energy	-146.718815
Nuclear repulsion energy	46.555497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1239	1120	0.00
2	Σ_u	1460	1321	367.93
3	Π_u	375	339	10.81
3	Π_u	375	339	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.233
N3	0.000	0.000	-1.233

	C1	N2	N3
C1		1.2333	1.2333
N2	1.2333		2.4666
N3	1.2333	2.4666

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-31+G**

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	-146.617926
Energy at 298.15K	-146.617710
HF Energy	-146.617926
Nuclear repulsion energy	47.478738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1422	1286	0.00
2	Σ_u	1526	1380	398.69
3	Π_u	594	537	17.41
3	Π_u	354	320	17.45

Number	Element	Mulliken
1	C	0.360
2	N	-0.180
3	N	-0.180

<r²>	32.263
(<r²>)^1/2	5.680

	C1	N2	N3
C1		1.2093	1.2093
N2	1.2093		2.4186
N3	1.2093	2.4186

Number	Element	Mulliken
1	C	0.438
2	N	-0.219
3	N	-0.219

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)