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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	-147.385149
Energy at 298.15K	-147.384798
HF Energy	-147.385149
Nuclear repulsion energy	46.224405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1247	1189	0.00
2	Σ_u	1468	1400	151.48
3	Π_u	391	373	13.15
3	Π_u	391	373	13.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.242
N3	0.000	0.000	-1.242

	C1	N2	N3
C1		1.2421	1.2421
N2	1.2421		2.4842
N3	1.2421	2.4842

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-31G

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	-147.328080
Energy at 298.15K	-147.327748
HF Energy	-147.328080
Nuclear repulsion energy	46.374861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1279	1220	0.00
2	Σ_u	1800	1717	57.82
3	Π_u	438	417	3.52
3	Π_u	358	341	29.07

Number	Element	Mulliken
1	C	0.269
2	N	-0.135
3	N	-0.135

<r²>	32.442
(<r²>)^1/2	5.696

	C1	N2	N3
C1		1.2381	1.2381
N2	1.2381		2.4762
N3	1.2381	2.4762

Number	Element	Mulliken
1	C	0.286
2	N	-0.143
3	N	-0.143

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)