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	hartrees
Energy at 0K	-316.897392
Energy at 298.15K
HF Energy	-316.897392
Nuclear repulsion energy	211.403422

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'	3439	3403	55.18	546.07	0.32	0.49
2	A'	2262	2239	3.87	227.39	0.12	0.21
3	A'	2115	2093	450.79	7.85	0.31	0.48
4	A'	1298	1284	5.37	38.23	0.21	0.34
5	A'	856	847	453.78	8.67	0.74	0.85
6	A'	645	639	2.08	16.86	0.10	0.18
7	A'	600	593	7.31	4.28	0.69	0.82
8	A'	574	568	0.46	0.19	0.57	0.73
9	A'	427	422	23.28	1.00	0.33	0.49
10	A'	171	169	5.45	0.19	0.68	0.81
11	A'	131	129	7.36	9.57	0.73	0.84
12	A"	2249	2226	20.05	185.36	0.75	0.86
13	A"	1194	1182	0.69	5.94	0.75	0.86
14	A"	714	707	91.30	1.55	0.75	0.86
15	A"	610	604	2.57	0.53	0.75	0.86
16	A"	408	404	8.93	4.91	0.75	0.86
17	A"	379	375	0.25	0.37	0.75	0.86
18	A"	127	125	0.03	10.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.287	0.000
N3	0.148	2.485	0.000
C4	-0.011	-0.763	1.242
C5	-0.011	-0.763	-1.242
N6	-0.011	-1.339	2.259
N7	-0.011	-1.339	-2.259
H8	-0.628	3.155	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3479	2.5509	1.4266	1.4266	2.5952	2.5952	3.2748
C2	1.3479		1.2085	2.3969	2.3969	3.4636	3.4636	1.9674
N3	2.5509	1.2085		3.4810	3.4810	4.4439	4.4439	1.0252
C4	1.4266	2.3969	3.4810		2.4837	1.1686	3.5477	4.1565
C5	1.4266	2.3969	3.4810	2.4837		3.5477	1.1686	4.1565
N6	2.5952	3.4636	4.4439	1.1686	3.5477		4.5178	5.0674
N7	2.5952	3.4636	4.4439	3.5477	1.1686	4.5178		5.0674
H8	3.2748	1.9674	1.0252	4.1565	4.1565	5.0674	5.0674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.438	C1	C4	N6	179.979
C1	C5	N7	179.979	C2	C1	C4	119.484
C2	C1	C5	119.484	C2	N3	H8	123.268
C4	C1	C5	121.032

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

using model chemistry: PBEPBEultrafine/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	-0.014
2	C	0.377
3	N	-0.497
4	C	0.095
5	C	0.095
6	N	-0.207
7	N	-0.207
8	H	0.357

	x	y	z	Total
	-1.372	5.278	0.000	5.453
CHELPG
AIM
ESP

	x	y	z
x	4.012	0.013	0.000
y	0.013	12.458	0.000
z	0.000	0.000	9.750

<r²>	211.488
(<r²>)^1/2	14.543

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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