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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	-147.461346
Energy at 298.15K	-147.461093
HF Energy	-147.461346
Nuclear repulsion energy	46.600273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1284	1231	0.00
2	Σ_u	1567	1502	215.25
3	Π_u	437	419	17.21
3	Π_u	437	419	17.21

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		1.2321	1.2321
N2	1.2321		2.4642
N3	1.2321	2.4642

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/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	-147.401368
Energy at 298.15K	-147.401104
HF Energy	-147.401368
Nuclear repulsion energy	46.744942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1318	1263	0.00
2	Σ_u	1879	1801	73.62
3	Π_u	561	538	8.67
3	Π_u	326	312	31.02

Number	Element	Mulliken
1	C	0.175
2	N	-0.087
3	N	-0.087

<r²>	31.813
(<r²>)^1/2	5.640

	C1	N2	N3
C1		1.2283	1.2283
N2	1.2283		2.4566
N3	1.2283	2.4566

Number	Element	Mulliken
1	C	0.193
2	N	-0.097
3	N	-0.097

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)