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	hartrees
Energy at 0K	-317.182213
Energy at 298.15K
HF Energy	-317.182213
Nuclear repulsion energy	211.677955

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'	3507	3368	81.78	472.88	0.32	0.48
2	A'	2359	2265	7.73	198.91	0.13	0.22
3	A'	2163	2077	525.48	9.81	0.28	0.44
4	A'	1341	1288	4.75	43.75	0.22	0.35
5	A'	869	835	472.27	11.17	0.74	0.85
6	A'	658	632	2.33	13.19	0.11	0.19
7	A'	625	600	12.48	6.46	0.71	0.83
8	A'	587	564	0.24	0.13	0.33	0.49
9	A'	434	416	27.78	1.24	0.42	0.59
10	A'	176	169	7.84	0.23	0.69	0.82
11	A'	135	129	8.48	9.51	0.73	0.84
12	A"	2347	2253	23.72	175.56	0.75	0.86
13	A"	1226	1177	1.76	7.78	0.75	0.86
14	A"	739	709	93.70	1.73	0.75	0.86
15	A"	625	600	2.29	1.19	0.75	0.86
16	A"	421	405	8.70	6.60	0.75	0.86
17	A"	385	370	0.37	0.22	0.75	0.86
18	A"	131	126	0.02	10.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.059	0.000
C2	-0.007	1.285	0.000
N3	0.133	2.483	0.000
C4	-0.007	-0.764	1.245
C5	-0.007	-0.764	-1.245
N6	-0.007	-1.335	2.258
N7	-0.007	-1.335	-2.258
H8	-0.659	3.128	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3440	2.5463	1.4302	1.4302	2.5934	2.5934	3.2532
C2	1.3440		1.2066	2.3969	2.3969	3.4584	3.4584	1.9552
N3	2.5463	1.2066		3.4801	3.4801	4.4380	4.4380	1.0210
C4	1.4302	2.3969	3.4801		2.4893	1.1632	3.5488	4.1375
C5	1.4302	2.3969	3.4801	2.4893		3.5488	1.1632	4.1375
N6	2.5934	3.4584	4.4380	1.1632	3.5488		4.5158	5.0439
N7	2.5934	3.4584	4.4380	3.5488	1.1632	4.5158		5.0439
H8	3.2532	1.9552	1.0210	4.1375	4.1375	5.0439	5.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.356	C1	C4	N6	179.901
C1	C5	N7	179.901	C2	C1	C4	119.510
C2	C1	C5	119.510	C2	N3	H8	122.514
C4	C1	C5	120.979

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	0.021
2	C	0.462
3	N	-0.621
4	C	0.334
5	C	0.334
6	N	-0.454
7	N	-0.454
8	H	0.378

	x	y	z	Total
	-1.441	5.178	0.000	5.374
CHELPG
AIM
ESP

	x	y	z
x	3.548	-0.056	0.000
y	-0.056	11.839	0.000
z	0.000	0.000	8.961

<r²>	211.020
(<r²>)^1/2	14.527

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)