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	hartrees
Energy at 0K	-316.811814
Energy at 298.15K
HF Energy	-316.811814
Nuclear repulsion energy	212.188790

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'	3567	3400	111.96	420.10	0.31	0.48
2	A'	2391	2279	9.96	198.76	0.13	0.22
3	A'	2201	2098	560.94	9.19	0.33	0.49
4	A'	1364	1300	3.60	42.80	0.22	0.36
5	A'	852	812	481.29	9.82	0.75	0.86
6	A'	668	636	2.83	13.06	0.11	0.19
7	A'	631	602	15.81	6.37	0.71	0.83
8	A'	593	565	0.34	0.14	0.32	0.48
9	A'	442	422	32.70	1.19	0.45	0.62
10	A'	175	167	7.30	0.22	0.71	0.83
11	A'	134	128	8.45	9.50	0.73	0.84
12	A"	2381	2269	26.97	174.21	0.75	0.86
13	A"	1253	1194	1.18	7.36	0.75	0.86
14	A"	744	709	97.88	1.23	0.75	0.86
15	A"	630	601	2.61	1.24	0.75	0.86
16	A"	427	407	9.24	6.71	0.75	0.86
17	A"	392	373	0.43	0.26	0.75	0.86
18	A"	130	124	0.00	10.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.061	0.000
C2	-0.007	1.280	0.000
N3	0.129	2.475	0.000
C4	-0.007	-0.762	1.242
C5	-0.007	-0.762	-1.242
N6	-0.007	-1.330	2.255
N7	-0.007	-1.330	-2.255
H8	-0.658	3.121	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3414	2.5401	1.4258	1.4258	2.5872	2.5872	3.2487
C2	1.3414		1.2028	2.3897	2.3897	3.4489	3.4489	1.9531
N3	2.5401	1.2028		3.4695	3.4695	4.4249	4.4249	1.0182
C4	1.4258	2.3897	3.4695		2.4839	1.1614	3.5428	4.1285
C5	1.4258	2.3897	3.4695	2.4839		3.5428	1.1614	4.1285
N6	2.5872	3.4489	4.4249	1.1614	3.5428		4.5099	5.0319
N7	2.5872	3.4489	4.4249	3.5428	1.1614	4.5099		5.0319
H8	3.2487	1.9531	1.0182	4.1285	4.1285	5.0319	5.0319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.520	C1	C4	N6	179.864
C1	C5	N7	179.864	C2	C1	C4	119.416
C2	C1	C5	119.416	C2	N3	H8	122.916
C4	C1	C5	121.167

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

using model chemistry: PBE1PBE/6-31G**

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	-0.042
2	C	0.492
3	N	-0.644
4	C	0.353
5	C	0.353
6	N	-0.454
7	N	-0.454
8	H	0.398

	x	y	z	Total
	-1.462	5.263	0.000	5.462
CHELPG
AIM
ESP

	x	y	z
x	3.547	-0.029	0.000
y	-0.029	11.703	0.000
z	0.000	0.000	8.936

<r²>	210.042
(<r²>)^1/2	14.493

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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