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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	-147.554938
Energy at 298.15K	-147.554703
HF Energy	-147.554938
Nuclear repulsion energy	46.932117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1275	1235	0.00
2	Σ_u	1555	1506	206.55
3	Π_u	447	433	19.66
3	Π_u	447	433	19.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.223
N3	0.000	0.000	-1.223

	C1	N2	N3
C1		1.2234	1.2234
N2	1.2234		2.4468
N3	1.2234	2.4468

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/cc-pVQZ

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	-147.502835
Energy at 298.15K	-147.502581
HF Energy	-147.502835
Nuclear repulsion energy	47.035842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1298	1258	0.00
2	Σ_u	1835	1778	67.54
3	Π_u	570	553	9.60
3	Π_u	331	320	34.00

Number	Element	Mulliken
1	C	0.249
2	N	-0.125
3	N	-0.125

<r²>	31.777
(<r²>)^1/2	5.637

	C1	N2	N3
C1		1.2207	1.2207
N2	1.2207		2.4414
N3	1.2207	2.4414

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: B3LYP/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)