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	hartrees
Energy at 0K	-316.915096
Energy at 298.15K
HF Energy	-316.915096
Nuclear repulsion energy	213.335571

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'	3571	3426	154.87	397.70	0.31	0.47
2	A'	2385	2289	9.99	248.64	0.11	0.19
3	A'	2200	2111	625.99	9.51	0.31	0.48
4	A'	1360	1305	1.97	46.69	0.18	0.31
5	A'	795	763	467.49	6.83	0.75	0.86
6	A'	666	639	4.52	14.81	0.08	0.15
7	A'	628	602	15.31	5.06	0.64	0.78
8	A'	602	578	0.89	0.11	0.46	0.63
9	A'	447	429	36.50	1.11	0.33	0.50
10	A'	175	168	7.32	0.18	0.70	0.83
11	A'	138	132	8.42	9.86	0.73	0.84
12	A"	2374	2278	33.31	189.16	0.75	0.86
13	A"	1244	1194	0.84	10.44	0.75	0.86
14	A"	742	712	94.77	0.53	0.75	0.86
15	A"	641	615	4.86	1.21	0.75	0.86
16	A"	425	408	8.95	5.66	0.75	0.86
17	A"	402	386	0.48	0.34	0.75	0.86
18	A"	134	128	0.00	10.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.059	0.000
C2	-0.007	1.276	0.000
N3	0.127	2.461	0.000
C4	-0.007	-0.759	1.236
C5	-0.007	-0.759	-1.236
N6	-0.007	-1.325	2.241
N7	-0.007	-1.325	-2.241
H8	-0.639	3.128	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3353	2.5242	1.4209	1.4209	2.5733	2.5733	3.2489
C2	1.3353		1.1929	2.3814	2.3814	3.4329	3.4329	1.9564
N3	2.5242	1.1929		3.4525	3.4525	4.4015	4.4015	1.0152
C4	1.4209	2.3814	3.4525		2.4730	1.1525	3.5229	4.1274
C5	1.4209	2.3814	3.4525	2.4730		3.5229	1.1525	4.1274
N6	2.5733	3.4329	4.4015	1.1525	3.5229		4.4814	5.0242
N7	2.5733	3.4329	4.4015	3.5229	1.1525	4.4814		5.0242
H8	3.2489	1.9564	1.0152	4.1274	4.1274	5.0242	5.0242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.550	C1	C4	N6	179.869
C1	C5	N7	179.869	C2	C1	C4	119.514
C2	C1	C5	119.514	C2	N3	H8	124.562
C4	C1	C5	120.972

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

using model chemistry: PBE1PBE/TZVP

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	-0.247
2	C	0.216
3	N	-0.137
4	C	-0.013
5	C	-0.013
6	N	-0.039
7	N	-0.039
8	H	0.271

	x	y	z	Total
	-1.412	5.483	0.000	5.662
CHELPG
AIM
ESP

	x	y	z
x	4.520	0.052	0.000
y	0.052	12.497	0.000
z	0.000	0.000	9.764

<r²>	208.767
(<r²>)^1/2	14.449

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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