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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	-147.448918
Energy at 298.15K	-147.448645
HF Energy	-147.448918
Nuclear repulsion energy	46.617287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1292	1229	0.00
2	Σ_u	1566	1490	209.05
3	Π_u	429	408	18.54
3	Π_u	429	408	18.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2316	1.2316
N2	1.2316		2.4633
N3	1.2316	2.4633

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/6-31G**

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	-147.389270
Energy at 298.15K	-147.388993
HF Energy	-147.389270
Nuclear repulsion energy	46.775146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1327	1262	0.00
2	Σ_u	1885	1794	69.80
3	Π_u	540	514	9.08
3	Π_u	331	315	33.83

Number	Element	Mulliken
1	C	0.616
2	N	-0.308
3	N	-0.308

<r²>	31.832
(<r²>)^1/2	5.642

	C1	N2	N3
C1		1.2275	1.2275
N2	1.2275		2.4550
N3	1.2275	2.4550

Number	Element	Mulliken
1	C	0.648
2	N	-0.324
3	N	-0.324

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)