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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	-147.325989
Energy at 298.15K	-147.325675
HF Energy	-147.325989
Nuclear repulsion energy	46.146887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1244	1227	0.00
2	Σ_u	1633	1610	127.35
3	Π_u	408	403	17.88
3	Π_u	408	403	17.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.244
N3	0.000	0.000	-1.244

	C1	N2	N3
C1		1.2442	1.2442
N2	1.2442		2.4884
N3	1.2442	2.4884

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/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	-147.274780
Energy at 298.15K	-147.274438
HF Energy	-147.274780
Nuclear repulsion energy	46.164703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1253	1236	0.00
2	Σ_u	1900	1873	34.53
3	Π_u	509	502	5.82
3	Π_u	298	294	35.83

Number	Element	Mulliken
1	C	0.593
2	N	-0.296
3	N	-0.296

<r²>	32.258
(<r²>)^1/2	5.680

	C1	N2	N3
C1		1.2437	1.2437
N2	1.2437		2.4874
N3	1.2437	2.4874

Number	Element	Mulliken
1	C	0.617
2	N	-0.308
3	N	-0.308

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)