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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	-147.495935
Energy at 298.15K	-147.495695
HF Energy	-147.495935
Nuclear repulsion energy	46.944366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1289	1230	0.00
2	Σ_u	1542	1471	225.85
3	Π_u	444	424	18.95
3	Π_u	444	424	18.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.223
N3	0.000	0.000	-1.223

	C1	N2	N3
C1		1.2231	1.2231
N2	1.2231		2.4461
N3	1.2231	2.4461

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/TZVP

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	-147.436948
Energy at 298.15K	-147.436707
HF Energy	-147.436948
Nuclear repulsion energy	47.096721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1322	1261	0.00
2	Σ_u	1867	1781	65.58
3	Π_u	563	537	8.80
3	Π_u	345	329	34.79

Number	Element	Mulliken
1	C	0.069
2	N	-0.035
3	N	-0.035

<r²>	31.731
(<r²>)^1/2	5.633

	C1	N2	N3
C1		1.2191	1.2191
N2	1.2191		2.4382
N3	1.2191	2.4382

Number	Element	Mulliken
1	C	0.103
2	N	-0.051
3	N	-0.051

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)