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	hartrees
Energy at 0K	-315.435431
Energy at 298.15K
HF Energy	-315.435431
Nuclear repulsion energy	212.119283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3485	3363	147.98	502.13	0.32	0.48
2	A'	2341	2259	3.09	152.31	0.13	0.22
3	A'	2221	2143	467.66	10.00	0.40	0.57
4	A'	1334	1287	1.22	41.78	0.25	0.40
5	A'	786	759	138.71	18.19	0.65	0.79
6	A'	726	700	471.52	7.93	0.31	0.47
7	A'	665	641	5.43	11.49	0.12	0.22
8	A'	626	604	0.10	0.24	0.10	0.18
9	A'	512	494	57.00	1.28	0.75	0.86
10	A'	187	180	3.31	0.50	0.74	0.85
11	A'	152	147	5.84	8.84	0.73	0.84
12	A"	2328	2247	20.53	141.95	0.75	0.86
13	A"	1209	1167	0.41	5.34	0.75	0.86
14	A"	767	740	105.80	0.96	0.75	0.86
15	A"	666	643	9.68	1.14	0.75	0.86
16	A"	507	489	13.16	5.89	0.75	0.86
17	A"	457	441	1.42	0.10	0.75	0.86
18	A"	149	144	0.37	10.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.055	0.000
C2	0.001	1.287	0.000
N3	0.084	2.481	0.000
C4	0.001	-0.761	1.233
C5	0.001	-0.761	-1.233
N6	0.001	-1.346	2.243
N7	0.001	-1.346	-2.243
H8	-0.628	3.214	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3423	2.5377	1.4209	1.4209	2.5876	2.5876	3.3293
C2	1.3423		1.1969	2.3904	2.3904	3.4585	3.4585	2.0271
N3	2.5377	1.1969		3.4693	3.4693	4.4363	4.4363	1.0220
C4	1.4209	2.3904	3.4693		2.4669	1.1667	3.5252	4.2089
C5	1.4209	2.3904	3.4693	2.4669		3.5252	1.1667	4.2089
N6	2.5876	3.4585	4.4363	1.1667	3.5252		4.4858	5.1202
N7	2.5876	3.4585	4.4363	3.5252	1.1667	4.4858		5.1202
H8	3.3293	2.0271	1.0220	4.2089	4.2089	5.1202	5.1202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.029	C1	C4	N6	179.663
C1	C5	N7	179.663	C2	C1	C4	119.760
C2	C1	C5	119.760	C2	N3	H8	131.857
C4	C1	C5	120.480

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.019
2	C	0.589
3	N	-0.725
4	C	0.344
5	C	0.344
6	N	-0.462
7	N	-0.462
8	H	0.354

	x	y	z	Total
	-1.500	5.713	0.000	5.906
CHELPG
AIM
ESP

	x	y	z
x	2.669	-0.101	0.000
y	-0.101	11.068	0.000
z	0.000	0.000	7.972

<r²>	210.171
(<r²>)^1/2	14.497

All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)