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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	-147.428059
Energy at 298.15K	-147.427781
HF Energy	-147.428059
Nuclear repulsion energy	46.544836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1284	1231	0.00
2	Σ_u	1576	1511	190.45
3	Π_u	427	409	18.72
3	Π_u	427	409	18.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2336	1.2336
N2	1.2336		2.4671
N3	1.2336	2.4671

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-31G**

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	-147.371002
Energy at 298.15K	-147.370717
HF Energy	-147.371002
Nuclear repulsion energy	46.670926

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	1889	1810	60.82
3	Π_u	535	513	8.62
3	Π_u	328	314	34.43

Number	Element	Mulliken
1	C	0.619
2	N	-0.310
3	N	-0.310

<r²>	31.898
(<r²>)^1/2	5.648

	C1	N2	N3
C1		1.2302	1.2302
N2	1.2302		2.4605
N3	1.2302	2.4605

Number	Element	Mulliken
1	C	0.649
2	N	-0.324
3	N	-0.324

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)