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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	-147.458735
Energy at 298.15K	-147.458482
HF Energy	-147.458735
Nuclear repulsion energy	46.691793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1286	1232	0.00
2	Σ_u	1556	1491	240.69
3	Π_u	436	417	17.63
3	Π_u	436	417	17.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2297	1.2297
N2	1.2297		2.4594
N3	1.2297	2.4594

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/aug-cc-pVDZ

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	-147.404328
Energy at 298.15K	-147.404053
HF Energy	-147.404328
Nuclear repulsion energy	46.803332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1313	1258	0.00
2	Σ_u	1864	1785	71.61
3	Π_u	564	540	7.95
3	Π_u	313	300	30.58

Number	Element	Mulliken
1	C	0.444
2	N	-0.222
3	N	-0.222

<r²>	31.958
(<r²>)^1/2	5.653

	C1	N2	N3
C1		1.2267	1.2267
N2	1.2267		2.4535
N3	1.2267	2.4535

Number	Element	Mulliken
1	C	0.412
2	N	-0.206
3	N	-0.206

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)