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	hartrees
Energy at 0K	-317.081425
Energy at 298.15K
HF Energy	-317.081425
Nuclear repulsion energy	212.895011

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'	3608	3608	155.08	324.46	0.31	0.47
2	A'	2392	2392	12.32	194.12	0.11	0.20
3	A'	2191	2191	616.89	7.41	0.38	0.55
4	A'	1358	1358	1.15	41.73	0.22	0.36
5	A'	834	834	454.63	7.54	0.72	0.84
6	A'	662	662	1.96	12.99	0.09	0.16
7	A'	638	638	22.68	4.71	0.67	0.80
8	A'	595	595	0.14	0.13	0.52	0.69
9	A'	461	461	40.54	1.35	0.45	0.62
10	A'	179	179	8.38	0.26	0.72	0.83
11	A'	137	137	9.69	8.04	0.73	0.84
12	A"	2384	2384	28.94	155.32	0.75	0.86
13	A"	1238	1238	1.26	7.86	0.75	0.86
14	A"	751	751	84.48	0.84	0.75	0.86
15	A"	637	637	3.66	1.02	0.75	0.86
16	A"	436	436	7.87	4.33	0.75	0.86
17	A"	400	400	0.60	0.18	0.75	0.86
18	A"	133	133	0.05	9.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.061	0.000
C2	-0.004	1.274	0.000
N3	0.119	2.465	0.000
C4	-0.004	-0.761	1.243
C5	-0.004	-0.761	-1.243
N6	-0.004	-1.321	2.252
N7	-0.004	-1.321	-2.252
H8	-0.672	3.100	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3345	2.5286	1.4267	1.4267	2.5803	2.5803	3.2308
C2	1.3345		1.1975	2.3843	2.3843	3.4355	3.4355	1.9449
N3	2.5286	1.1975		3.4592	3.4592	4.4066	4.4066	1.0148
C4	1.4267	2.3843	3.4592		2.4863	1.1536	3.5394	4.1109
C5	1.4267	2.3843	3.4592	2.4863		3.5394	1.1536	4.1109
N6	2.5803	3.4355	4.4066	1.1536	3.5394		4.5032	5.0064
N7	2.5803	3.4355	4.4066	3.5394	1.1536	4.5032		5.0064
H8	3.2308	1.9449	1.0148	4.1109	4.1109	5.0064	5.0064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.100	C1	C4	N6	179.669
C1	C5	N7	179.669	C2	C1	C4	119.385
C2	C1	C5	119.385	C2	N3	H8	122.866
C4	C1	C5	121.230

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.203
2	C	0.457
3	N	-0.499
4	C	0.271
5	C	0.271
6	N	-0.319
7	N	-0.319
8	H	0.342

	x	y	z	Total
	-1.356	5.228	0.000	5.402
CHELPG
AIM
ESP

	x	y	z
x	4.192	-0.056	0.000
y	-0.056	11.798	0.000
z	0.000	0.000	9.130

<r²>	208.938
(<r²>)^1/2	14.455

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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