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	hartrees
Energy at 0K	-317.203211
Energy at 298.15K
HF Energy	-317.203211
Nuclear repulsion energy	211.040867

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'	3398	3389	41.57	600.20	0.32	0.49
2	A'	2244	2239	3.09	227.11	0.12	0.21
3	A'	2082	2077	441.77	9.00	0.27	0.42
4	A'	1278	1275	6.19	40.34	0.20	0.34
5	A'	873	871	456.56	9.63	0.73	0.84
6	A'	636	634	1.82	16.36	0.10	0.18
7	A'	599	597	6.54	4.61	0.69	0.82
8	A'	573	571	0.36	0.19	0.63	0.78
9	A'	423	422	21.15	1.08	0.32	0.49
10	A'	173	173	5.88	0.22	0.67	0.80
11	A'	133	132	7.48	9.50	0.73	0.84
12	A"	2229	2224	18.74	186.64	0.75	0.86
13	A"	1169	1166	1.25	6.90	0.75	0.86
14	A"	716	714	89.83	1.87	0.75	0.86
15	A"	611	609	2.42	0.58	0.75	0.86
16	A"	406	405	8.44	4.96	0.75	0.86
17	A"	378	377	0.24	0.31	0.75	0.86
18	A"	130	129	0.01	11.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.059	0.000
C2	-0.011	1.291	0.000
N3	0.149	2.491	0.000
C4	-0.011	-0.765	1.245
C5	-0.011	-0.765	-1.245
N6	-0.011	-1.343	2.260
N7	-0.011	-1.343	-2.260
H8	-0.629	3.161	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3500	2.5545	1.4321	1.4321	2.5999	2.5999	3.2782
C2	1.3500		1.2101	2.4046	2.4046	3.4714	3.4714	1.9689
N3	2.5545	1.2101		3.4901	3.4901	4.4538	4.4538	1.0266
C4	1.4321	2.4046	3.4901		2.4910	1.1678	3.5531	4.1653
C5	1.4321	2.4046	3.4901	2.4910		3.5531	1.1678	4.1653
N6	2.5999	3.4714	4.4538	1.1678	3.5531		4.5206	5.0773
N7	2.5999	3.4714	4.4538	3.5531	1.1678	4.5206		5.0773
H8	3.2782	1.9689	1.0266	4.1653	4.1653	5.0773	5.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.399	C1	C4	N6	179.916
C1	C5	N7	179.916	C2	C1	C4	119.576
C2	C1	C5	119.576	C2	N3	H8	123.142
C4	C1	C5	120.847

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

using model chemistry: BLYP/6-311G*

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	-0.011
2	C	0.339
3	N	-0.453
4	C	0.055
5	C	0.055
6	N	-0.166
7	N	-0.166
8	H	0.347

	x	y	z	Total
	-1.368	5.237	0.000	5.412
CHELPG
AIM
ESP

	x	y	z
x	4.016	-0.010	0.000
y	-0.010	12.542	0.000
z	0.000	0.000	9.698

<r²>	212.428
(<r²>)^1/2	14.575

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

using model chemistry: BLYP/6-311G*

States and conformations

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