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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	-147.127294
Energy at 298.15K	-147.127104
HF Energy	-146.747936
Nuclear repulsion energy	46.979824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1321	1262	0.00
2	Σ_u	1139	1087	505.45
3	Π_u	491	469	18.75
3	Π_u	491	469	18.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.222
N3	0.000	0.000	-1.222

	C1	N2	N3
C1		1.2221	1.2221
N2	1.2221		2.4443
N3	1.2221	2.4443

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-311G*

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	-147.078396
Energy at 298.15K	-147.078174
HF Energy	-146.646212
Nuclear repulsion energy	46.971309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1335	1276	0.00
2	Σ_u	1629	1556	256.43
3	Π_u	570	544	8.54
3	Π_u	365	348	31.13

	C1	N2	N3
C1		1.2224	1.2224
N2	1.2224		2.4447
N3	1.2224	2.4447

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)