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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	-147.276914
Energy at 298.15K	-147.272820
HF Energy	-146.715472
Nuclear repulsion energy	46.557017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1242	1170	0.00
2	Σ_u	1470	1385	329.30
3	Π_u	376	355	13.67
3	Π_u	376	355	13.67

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		1.2219	1.2219
N2	1.2219		2.4438
N3	1.2219	2.4438

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: G2

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	-147.234614
Energy at 298.15K	-147.230686
HF Energy	-146.614220
Nuclear repulsion energy	47.488703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1428	1345	0.00
2	Σ_u	1536	1447	380.67
3	Π_u	600	566	19.41
3	Π_u	351	331	22.10

	C1	N2	N3
C1		1.2321	1.2321
N2	1.2321		2.4642
N3	1.2321	2.4642

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: G2

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)