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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	-147.503343
Energy at 298.15K	-147.503090
HF Energy	-147.503343
Nuclear repulsion energy	46.497651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1270	1232	0.00
2	Σ_u	1573	1526	168.55
3	Π_u	438	425	16.83
3	Π_u	438	425	16.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.235
N3	0.000	0.000	-1.235

	C1	N2	N3
C1		1.2348	1.2348
N2	1.2348		2.4696
N3	1.2348	2.4696

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYPultrafine/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	-147.449430
Energy at 298.15K	-147.449164
HF Energy	-147.449430
Nuclear repulsion energy	46.604837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1296	1257	0.00
2	Σ_u	1854	1798	62.45
3	Π_u	551	535	7.98
3	Π_u	331	321	30.12

Number	Element	Mulliken
1	C	0.115
2	N	-0.057
3	N	-0.057

<r²>	31.923
(<r²>)^1/2	5.650

	C1	N2	N3
C1		1.2320	1.2320
N2	1.2320		2.4639
N3	1.2320	2.4639

Number	Element	Mulliken
1	C	0.130
2	N	-0.065
3	N	-0.065

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)