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	hartrees
Energy at 0K	-316.924502
Energy at 298.15K
HF Energy	-316.924502
Nuclear repulsion energy	213.389997

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'	3562	3425	152.90	374.41	0.29	0.45
2	A'	2373	2281	9.59	286.24	0.09	0.16
3	A'	2184	2100	622.08	8.49	0.37	0.54
4	A'	1353	1301	1.48	42.86	0.18	0.30
5	A'	829	797	443.44	7.52	0.43	0.60
6	A'	664	638	2.54	19.03	0.05	0.10
7	A'	615	591	14.88	3.33	0.59	0.74
8	A'	595	572	0.49	0.55	0.59	0.74
9	A'	453	436	33.48	1.24	0.28	0.43
10	A'	175	168	7.48	0.21	0.68	0.81
11	A'	135	130	9.66	7.58	0.72	0.84
12	A"	2362	2271	34.23	186.91	0.75	0.86
13	A"	1242	1194	0.86	10.46	0.75	0.86
14	A"	738	710	77.70	0.55	0.75	0.86
15	A"	635	611	4.90	0.70	0.75	0.86
16	A"	422	406	7.44	2.47	0.75	0.86
17	A"	397	381	0.64	0.16	0.75	0.86
18	A"	132	127	0.00	8.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.274	0.000
N3	0.127	2.459	0.000
C4	-0.006	-0.759	1.238
C5	-0.006	-0.759	-1.238
N6	-0.006	-1.321	2.243
N7	-0.006	-1.321	-2.243
H8	-0.649	3.113	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3350	2.5244	1.4212	1.4212	2.5726	2.5726	3.2393
C2	1.3350		1.1933	2.3799	2.3799	3.4299	3.4299	1.9489
N3	2.5244	1.1933		3.4508	3.4508	4.3979	4.3979	1.0147
C4	1.4212	2.3799	3.4508		2.4766	1.1515	3.5266	4.1160
C5	1.4212	2.3799	3.4508	2.4766		3.5266	1.1515	4.1160
N6	2.5726	3.4299	4.3979	1.1515	3.5266		4.4864	5.0110
N7	2.5726	3.4299	4.3979	3.5266	1.1515	4.4864		5.0110
H8	3.2393	1.9489	1.0147	4.1160	4.1160	5.0110	5.0110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.597	C1	C4	N6	179.840
C1	C5	N7	179.840	C2	C1	C4	119.387
C2	C1	C5	119.387	C2	N3	H8	123.731
C4	C1	C5	121.226

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	1.133
2	C	0.081
3	N	-0.417
4	C	0.023
5	C	0.023
6	N	-0.525
7	N	-0.525
8	H	0.205

	x	y	z	Total
	-1.267	5.381	0.000	5.528
CHELPG
AIM
ESP

	x	y	z
x	5.718	0.019	0.000
y	0.019	13.185	0.000
z	0.000	0.000	10.602

<r²>	208.703
(<r²>)^1/2	14.447

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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