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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	-146.627832
Energy at 298.15K	-146.627662
HF Energy	-146.627832
Nuclear repulsion energy	46.382812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1236	1174	0.00
2	Σ_u	1465	1391	154.07
3	Π_u	494	469	12.90
3	Π_u	494	469	12.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.238
N3	0.000	0.000	-1.238

	C1	N2	N3
C1		1.2379	1.2379
N2	1.2379		2.4757
N3	1.2379	2.4757

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/3-21G*

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	-146.566098
Energy at 298.15K	-146.565942
HF Energy	-146.566098
Nuclear repulsion energy	46.560647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1273	1209	0.00
2	Σ_u	1799	1708	71.41
3	Π_u	532	505	3.95
3	Π_u	465	441	28.61

Number	Element	Mulliken
1	C	0.587
2	N	-0.293
3	N	-0.293

<r²>	32.191
(<r²>)^1/2	5.674

	C1	N2	N3
C1		1.2331	1.2331
N2	1.2331		2.4663
N3	1.2331	2.4663

Number	Element	Mulliken
1	C	0.609
2	N	-0.305
3	N	-0.305

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)