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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	-147.089656
Energy at 298.15K	-147.089469
HF Energy	-146.728587
Nuclear repulsion energy	46.706271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1329	1250	0.00
2	Σ_u	1149	1081	499.35
3	Π_u	489	460	18.12
3	Π_u	489	460	18.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.229
N3	0.000	0.000	-1.229

	C1	N2	N3
C1		1.2293	1.2293
N2	1.2293		2.4586
N3	1.2293	2.4586

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/cc-pVDZ

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	-147.041164
Energy at 298.15K	-147.040935
HF Energy	-146.625783
Nuclear repulsion energy	46.660418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1347	1266	0.00
2	Σ_u	1773	1667	145.43
3	Π_u	560	527	8.43
3	Π_u	357	336	30.74

	C1	N2	N3
C1		1.2305	1.2305
N2	1.2305		2.4610
N3	1.2305	2.4610

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)