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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	-147.355656
Energy at 298.15K	-147.355421
HF Energy	-147.355656
Nuclear repulsion energy	46.867073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1287	1235	0.00
2	Σ_u	1561	1498	223.88
3	Π_u	447	429	19.40
3	Π_u	447	429	19.40

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		1.2251	1.2251
N2	1.2251		2.4502
N3	1.2251	2.4502

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/6-311G**

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	-147.296766
Energy at 298.15K	-147.296522
HF Energy	-147.296766
Nuclear repulsion energy	47.009096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1319	1265	0.00
2	Σ_u	1879	1802	73.51
3	Π_u	572	549	9.36
3	Π_u	337	323	35.14

Number	Element	Mulliken
1	C	0.340
2	N	-0.170
3	N	-0.170

<r²>	31.722
(<r²>)^1/2	5.632

	C1	N2	N3
C1		1.2214	1.2214
N2	1.2214		2.4428
N3	1.2214	2.4428

Number	Element	Mulliken
1	C	0.362
2	N	-0.181
3	N	-0.181

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)