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	hartrees
Energy at 0K	-317.186081
Energy at 298.15K
HF Energy	-317.186081
Nuclear repulsion energy	211.703583

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'	3532	3393	94.06	467.97	0.31	0.48
2	A'	2359	2266	7.72	198.74	0.13	0.22
3	A'	2165	2080	529.79	9.53	0.30	0.46
4	A'	1341	1289	4.34	43.88	0.21	0.35
5	A'	860	826	457.11	10.89	0.74	0.85
6	A'	658	632	2.39	13.22	0.11	0.19
7	A'	625	601	13.16	6.45	0.71	0.83
8	A'	587	564	0.25	0.12	0.33	0.50
9	A'	434	417	28.88	1.30	0.43	0.60
10	A'	176	169	7.78	0.23	0.69	0.82
11	A'	135	129	8.51	9.51	0.73	0.84
12	A"	2347	2255	24.00	175.22	0.75	0.86
13	A"	1226	1178	1.70	7.72	0.75	0.86
14	A"	736	707	91.08	1.78	0.75	0.86
15	A"	626	601	2.52	1.19	0.75	0.86
16	A"	421	405	8.52	6.64	0.75	0.86
17	A"	386	370	0.42	0.22	0.75	0.86
18	A"	131	126	0.02	10.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.059	0.000
C2	-0.006	1.285	0.000
N3	0.130	2.483	0.000
C4	-0.006	-0.764	1.245
C5	-0.006	-0.764	-1.245
N6	-0.006	-1.335	2.258
N7	-0.006	-1.335	-2.258
H8	-0.664	3.123	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3440	2.5458	1.4301	1.4301	2.5933	2.5933	3.2498
C2	1.3440		1.2059	2.3968	2.3968	3.4584	3.4584	1.9527
N3	2.5458	1.2059		3.4796	3.4796	4.4375	4.4375	1.0197
C4	1.4301	2.3968	3.4796		2.4893	1.1632	3.5489	4.1340
C5	1.4301	2.3968	3.4796	2.4893		3.5489	1.1632	4.1340
N6	2.5933	3.4584	4.4375	1.1632	3.5489		4.5159	5.0405
N7	2.5933	3.4584	4.4375	3.5489	1.1632	4.5159		5.0405
H8	3.2498	1.9527	1.0197	4.1340	4.1340	5.0405	5.0405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.515	C1	C4	N6	179.903
C1	C5	N7	179.903	C2	C1	C4	119.506
C2	C1	C5	119.506	C2	N3	H8	122.430
C4	C1	C5	120.988

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

using model chemistry: B3LYP/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	0.023
2	C	0.475
3	N	-0.573
4	C	0.334
5	C	0.334
6	N	-0.454
7	N	-0.454
8	H	0.315

	x	y	z	Total
	-1.420	5.185	0.000	5.376
CHELPG
AIM
ESP

	x	y	z
x	3.560	-0.071	0.000
y	-0.071	11.834	0.000
z	0.000	0.000	8.970

<r²>	210.971
(<r²>)^1/2	14.525

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

using model chemistry: B3LYP/6-31G**

States and conformations

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