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	hartrees
Energy at 0K	-315.438406
Energy at 298.15K
HF Energy	-315.438406
Nuclear repulsion energy	214.998232

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'	3759	3422	253.70	234.95	0.28	0.44
2	A'	2587	2355	27.95	253.69	0.07	0.14
3	A'	2269	2066	967.99	9.05	0.73	0.85
4	A'	1435	1307	0.19	44.10	0.18	0.31
5	A'	877	798	474.65	7.17	0.60	0.75
6	A'	691	629	0.92	14.32	0.06	0.11
7	A'	679	618	47.12	7.71	0.41	0.58
8	A'	649	590	0.29	0.29	0.05	0.09
9	A'	504	459	64.30	1.45	0.31	0.47
10	A'	189	172	10.01	0.31	0.71	0.83
11	A'	152	138	12.00	6.71	0.72	0.83
12	A"	2580	2349	58.27	141.30	0.75	0.86
13	A"	1307	1190	4.23	8.33	0.75	0.86
14	A"	806	734	89.60	0.08	0.75	0.86
15	A"	695	633	6.29	1.73	0.75	0.86
16	A"	473	430	8.55	3.55	0.75	0.86
17	A"	442	402	1.09	0.17	0.75	0.86
18	A"	151	137	0.20	7.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.055	0.000
C2	0.001	1.269	0.000
N3	0.094	2.443	0.000
C4	0.001	-0.760	1.245
C5	0.001	-0.760	-1.245
N6	0.001	-1.308	2.229
N7	0.001	-1.308	-2.229
H8	-0.700	3.052	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3243	2.4998	1.4301	1.4301	2.5573	2.5573	3.1857
C2	1.3243		1.1775	2.3800	2.3800	3.4075	3.4075	1.9161
N3	2.4998	1.1775		3.4370	3.4370	4.3643	4.3643	1.0010
C4	1.4301	2.3800	3.4370		2.4894	1.1271	3.5172	4.0708
C5	1.4301	2.3800	3.4370	2.4894		3.5172	1.1271	4.0708
N6	2.5573	3.4075	4.3643	1.1271	3.5172		4.4589	4.9471
N7	2.5573	3.4075	4.3643	3.5172	1.1271	4.4589		4.9471
H8	3.1857	1.9161	1.0010	4.0708	4.0708	4.9471	4.9471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.449	C1	C4	N6	179.606
C1	C5	N7	179.606	C2	C1	C4	119.503
C2	C1	C5	119.503	C2	N3	H8	122.968
C4	C1	C5	120.993

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

using model chemistry: HF/aug-cc-pVTZ

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	1.355
2	C	0.134
3	N	-0.538
4	C	-0.035
5	C	-0.035
6	N	-0.566
7	N	-0.566
8	H	0.252

	x	y	z	Total
	-1.421	5.484	0.000	5.665
CHELPG
AIM
ESP

	x	y	z
x	5.490	-0.045	0.000
y	-0.045	12.211	0.000
z	0.000	0.000	9.577

<r²>	207.163
(<r²>)^1/2	14.393

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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