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	hartrees
Energy at 0K	-52.796645
Energy at 298.15K
HF Energy	-52.796645
Nuclear repulsion energy	100.166181

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'	3599	3599	122.75	324.38	0.31	0.48
2	A'	2386	2386	23.65	240.69	0.10	0.19
3	A'	2183	2183	664.52	8.65	0.35	0.52
4	A'	1364	1364	7.10	46.81	0.21	0.34
5	A'	859	859	475.07	12.96	0.71	0.83
6	A'	662	662	3.02	15.46	0.10	0.19
7	A'	576	576	0.99	0.14	0.42	0.59
8	A'	567	567	10.07	10.49	0.69	0.82
9	A'	435	435	31.57	1.46	0.25	0.40
10	A'	152	152	5.22	0.62	0.75	0.86
11	A'	131	131	7.80	9.38	0.73	0.84
12	A"	2381	2381	49.49	182.66	0.75	0.86
13	A"	1254	1254	4.04	9.85	0.75	0.86
14	A"	729	729	97.10	0.97	0.75	0.86
15	A"	622	622	2.93	0.68	0.75	0.86
16	A"	416	416	8.80	5.49	0.75	0.86
17	A"	381	381	0.05	0.45	0.75	0.86
18	A"	129	129	0.01	10.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.064	0.000
C2	-0.009	1.299	0.000
N3	0.143	2.508	0.000
C4	-0.009	-0.775	1.265
C5	-0.009	-0.775	-1.265
N6	-0.009	-1.343	2.294
N7	-0.009	-1.343	-2.294
H8	-0.670	3.130	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3624	2.5763	1.4513	1.4513	2.6263	2.6263	3.2615
C2	1.3624		1.2189	2.4289	2.4289	3.4985	3.4985	1.9471
N3	2.5763	1.2189		3.5213	3.5213	4.4850	4.4850	1.0239
C4	1.4513	2.4289	3.5213		2.5306	1.1750	3.6040	4.1574
C5	1.4513	2.4289	3.5213	2.5306		3.6040	1.1750	4.1574
N6	2.6263	3.4985	4.4850	1.1750	3.6040		4.5872	5.0702
N7	2.6263	3.4985	4.4850	3.6040	1.1750	4.5872		5.0702
H8	3.2615	1.9471	1.0239	4.1574	4.1574	5.0702	5.0702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.846	C1	C4	N6	179.608
C1	C5	N7	179.608	C2	C1	C4	119.328
C2	C1	C5	119.328	C2	N3	H8	120.248
C4	C1	C5	121.344

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

using model chemistry: wB97X-D/CEP-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	-0.077
2	C	-0.266
3	N	0.143
4	C	-0.503
5	C	-0.503
6	N	0.416
7	N	0.416
8	H	0.374

	x	y	z	Total
	-1.510	5.285	0.000	5.497
CHELPG
AIM
ESP

	x	y	z
x	4.004	0.039	0.000
y	0.039	12.321	0.000
z	0.000	0.000	9.549

<r²>	162.761
(<r²>)^1/2	12.758

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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