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	hartrees
Energy at 0K	-315.398646
Energy at 298.15K
HF Energy	-315.398646
Nuclear repulsion energy	214.681973

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'	3762	3418	235.02	257.09	0.31	0.47
2	A'	2596	2358	27.27	182.89	0.11	0.19
3	A'	2277	2069	930.49	8.06	0.73	0.85
4	A'	1441	1309	0.56	44.70	0.23	0.37
5	A'	883	802	472.93	8.57	0.74	0.85
6	A'	695	631	6.74	8.96	0.23	0.38
7	A'	688	625	44.88	11.86	0.38	0.55
8	A'	652	592	0.22	0.54	0.36	0.53
9	A'	502	456	69.27	1.53	0.54	0.70
10	A'	190	173	9.00	0.35	0.74	0.85
11	A'	154	140	10.77	8.48	0.73	0.84
12	A"	2591	2354	47.09	134.93	0.75	0.86
13	A"	1314	1194	4.83	6.31	0.75	0.86
14	A"	809	735	104.36	0.15	0.75	0.86
15	A"	698	634	5.68	2.35	0.75	0.86
16	A"	479	436	10.18	7.90	0.75	0.86
17	A"	446	405	0.96	0.34	0.75	0.86
18	A"	152	138	0.17	9.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-0.054	0.000
C2	0.002	1.272	0.000
N3	0.091	2.449	0.000
C4	0.002	-0.761	1.245
C5	0.002	-0.761	-1.245
N6	0.002	-1.312	2.231
N7	0.002	-1.312	-2.231
H8	-0.717	3.044	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3259	2.5048	1.4311	1.4311	2.5607	2.5607	3.1802
C2	1.3259		1.1807	2.3831	2.3831	3.4132	3.4132	1.9123
N3	2.5048	1.1807		3.4436	3.4436	4.3735	4.3735	1.0033
C4	1.4311	2.3831	3.4436		2.4891	1.1297	3.5186	4.0668
C5	1.4311	2.3831	3.4436	2.4891		3.5186	1.1297	4.0668
N6	2.5607	3.4132	4.3735	1.1297	3.5186		4.4613	4.9460
N7	2.5607	3.4132	4.3735	3.5186	1.1297	4.4613		4.9460
H8	3.1802	1.9123	1.0033	4.0668	4.0668	4.9460	4.9460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.665	C1	C4	N6	179.625
C1	C5	N7	179.625	C2	C1	C4	119.579
C2	C1	C5	119.579	C2	N3	H8	122.021
C4	C1	C5	120.843

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

using model chemistry: HF/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	0.025
2	C	0.422
3	N	-0.449
4	C	0.174
5	C	0.174
6	N	-0.306
7	N	-0.306
8	H	0.265

	x	y	z	Total
	-1.571	5.445	0.000	5.667
CHELPG
AIM
ESP

	x	y	z
x	3.808	-0.102	0.000
y	-0.102	11.087	0.000
z	0.000	0.000	8.353

<r²>	207.480
(<r²>)^1/2	14.404

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

using model chemistry: HF/6-311G**

States and conformations

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