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	hartrees
Energy at 0K	-316.855441
Energy at 298.15K
HF Energy	-316.855441
Nuclear repulsion energy	212.103042

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'	3554	3418	137.70	387.65	0.29	0.45
2	A'	2369	2278	11.02	287.60	0.09	0.17
3	A'	2182	2098	601.58	8.44	0.33	0.50
4	A'	1355	1302	2.99	43.11	0.18	0.30
5	A'	856	823	421.75	9.49	0.42	0.60
6	A'	665	640	2.47	19.67	0.05	0.10
7	A'	603	580	11.07	3.43	0.59	0.75
8	A'	587	565	0.65	0.72	0.48	0.65
9	A'	441	424	29.69	1.41	0.27	0.42
10	A'	174	168	7.62	0.19	0.65	0.79
11	A'	134	129	9.33	7.91	0.72	0.84
12	A"	2360	2269	32.01	195.91	0.75	0.86
13	A"	1247	1199	1.51	10.41	0.75	0.86
14	A"	731	702	78.54	0.71	0.75	0.86
15	A"	629	605	3.87	0.58	0.75	0.86
16	A"	411	395	7.50	2.60	0.75	0.86
17	A"	388	373	0.38	0.19	0.75	0.86
18	A"	130	125	0.01	8.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.061	0.000
C2	-0.008	1.281	0.000
N3	0.137	2.476	0.000
C4	-0.008	-0.762	1.243
C5	-0.008	-0.762	-1.243
N6	-0.008	-1.330	2.256
N7	-0.008	-1.330	-2.256
H8	-0.655	3.118	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3423	2.5411	1.4267	1.4267	2.5881	2.5881	3.2443
C2	1.3423		1.2035	2.3912	2.3912	3.4508	3.4508	1.9475
N3	2.5411	1.2035		3.4710	3.4710	4.4268	4.4268	1.0198
C4	1.4267	2.3912	3.4710		2.4855	1.1615	3.5442	4.1250
C5	1.4267	2.3912	3.4710	2.4855		3.5442	1.1615	4.1250
N6	2.5881	3.4508	4.4268	1.1615	3.5442		4.5110	5.0294
N7	2.5881	3.4508	4.4268	3.5442	1.1615	4.5110		5.0294
H8	3.2443	1.9475	1.0198	4.1250	4.1250	5.0294	5.0294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.082	C1	C4	N6	179.901
C1	C5	N7	179.901	C2	C1	C4	119.413
C2	C1	C5	119.413	C2	N3	H8	122.108
C4	C1	C5	121.173

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.810
2	C	-0.312
3	N	-0.143
4	C	-0.431
5	C	-0.431
6	N	-0.292
7	N	-0.292
8	H	0.091

	x	y	z	Total
	-1.287	5.295	0.000	5.449
CHELPG
AIM
ESP

	x	y	z
x	5.703	0.027	0.000
y	0.027	13.339	0.000
z	0.000	0.000	10.710

<r²>	210.887
(<r²>)^1/2	14.522

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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