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	hartrees
Energy at 0K	-52.709023
Energy at 298.15K
HF Energy	-52.709023
Nuclear repulsion energy	100.407527

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'	3646	3646	209.15	347.55	0.31	0.47
2	A'	2271	2271	16.46	250.21	0.10	0.18
3	A'	2161	2161	686.78	15.22	0.38	0.55
4	A'	1330	1330	1.98	49.65	0.22	0.35
5	A'	654	654	207.80	25.51	0.37	0.54
6	A'	646	646	26.82	15.25	0.21	0.35
7	A'	630	630	482.52	3.50	0.58	0.73
8	A'	593	593	1.51	0.05	0.43	0.60
9	A'	449	449	35.41	0.90	0.55	0.71
10	A'	180	180	4.37	0.31	0.75	0.86
11	A'	139	139	6.72	11.14	0.73	0.84
12	A"	2269	2269	50.49	204.26	0.75	0.86
13	A"	1229	1229	2.39	7.50	0.75	0.86
14	A"	764	764	138.74	0.30	0.75	0.86
15	A"	634	634	4.64	0.96	0.75	0.86
16	A"	421	421	8.68	7.52	0.75	0.86
17	A"	393	393	0.25	0.39	0.75	0.86
18	A"	137	137	0.20	12.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.060	0.000
C2	-0.012	1.297	0.000
N3	0.135	2.498	0.000
C4	-0.012	-0.771	1.252
C5	-0.012	-0.771	-1.252
N6	-0.012	-1.353	2.278
N7	-0.012	-1.353	-2.278
H8	-0.510	3.280	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3572	2.5621	1.4402	1.4402	2.6192	2.6192	3.3771
C2	1.3572		1.2097	2.4182	2.4182	3.4945	3.4945	2.0446
N3	2.5621	1.2097		3.5041	3.5041	4.4765	4.4765	1.0140
C4	1.4402	2.4182	3.5041		2.5045	1.1789	3.5776	4.2699
C5	1.4402	2.4182	3.5041	2.5045		3.5776	1.1789	4.2699
N6	2.6192	3.4945	4.4765	1.1789	3.5776		4.5556	5.1867
N7	2.6192	3.4945	4.4765	3.5776	1.1789	4.5556		5.1867
H8	3.3771	2.0446	1.0140	4.2699	4.2699	5.1867	5.1867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.030	C1	C4	N6	179.946
C1	C5	N7	179.946	C2	C1	C4	119.604
C2	C1	C5	119.604	C2	N3	H8	133.511
C4	C1	C5	120.791

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

using model chemistry: wB97X-D/CEP-121G

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	0.267
2	C	-0.235
3	N	0.056
4	C	-0.467
5	C	-0.467
6	N	0.243
7	N	0.243
8	H	0.361

	x	y	z	Total
	-1.495	6.127	0.000	6.307
CHELPG
AIM
ESP

	x	y	z
x	3.890	0.221	0.000
y	0.221	12.596	0.000
z	0.000	0.000	9.398

<r²>	162.643
(<r²>)^1/2	12.753

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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