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	hartrees
Energy at 0K	-316.918939
Energy at 298.15K
HF Energy	-316.918939
Nuclear repulsion energy	213.139575

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'	3565	3424	136.61	409.00	0.31	0.48
2	A'	2378	2284	9.50	216.27	0.12	0.21
3	A'	2193	2107	584.14	7.83	0.37	0.54
4	A'	1356	1302	2.94	41.76	0.21	0.35
5	A'	833	800	450.39	7.59	0.75	0.86
6	A'	665	639	2.94	14.05	0.10	0.18
7	A'	631	606	17.93	5.64	0.68	0.81
8	A'	599	576	0.51	0.12	0.43	0.60
9	A'	453	435	35.96	1.19	0.41	0.58
10	A'	177	170	6.35	0.22	0.71	0.83
11	A'	137	132	8.47	9.01	0.73	0.84
12	A"	2369	2275	28.68	173.93	0.75	0.86
13	A"	1247	1197	1.05	7.52	0.75	0.86
14	A"	740	711	89.51	0.83	0.75	0.86
15	A"	639	614	4.13	1.06	0.75	0.86
16	A"	431	414	8.83	5.70	0.75	0.86
17	A"	401	385	0.56	0.28	0.75	0.86
18	A"	133	128	0.00	10.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.276	0.000
N3	0.124	2.465	0.000
C4	-0.005	-0.759	1.238
C5	-0.005	-0.759	-1.238
N6	-0.005	-1.325	2.243
N7	-0.005	-1.325	-2.243
H8	-0.661	3.110	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3368	2.5287	1.4214	1.4214	2.5752	2.5752	3.2378
C2	1.3368		1.1956	2.3825	2.3825	3.4352	3.4352	1.9475
N3	2.5287	1.1956		3.4562	3.4562	4.4061	4.4061	1.0162
C4	1.4214	2.3825	3.4562		2.4754	1.1538	3.5266	4.1154
C5	1.4214	2.3825	3.4562	2.4754		3.5266	1.1538	4.1154
N6	2.5752	3.4352	4.4061	1.1538	3.5266		4.4865	5.0135
N7	2.5752	3.4352	4.4061	3.5266	1.1538	4.4865		5.0135
H8	3.2378	1.9475	1.0162	4.1154	4.1154	5.0135	5.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.771	C1	C4	N6	179.907
C1	C5	N7	179.907	C2	C1	C4	119.457
C2	C1	C5	119.457	C2	N3	H8	123.200
C4	C1	C5	121.087

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

using model chemistry: HSEh1PBE/6-311G**

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	0.003
2	C	0.346
3	N	-0.378
4	C	0.127
5	C	0.127
6	N	-0.243
7	N	-0.243
8	H	0.261

	x	y	z	Total
	-1.396	5.360	0.000	5.539
CHELPG
AIM
ESP

	x	y	z
x	3.946	-0.029	0.000
y	-0.029	11.878	0.000
z	0.000	0.000	9.207

<r²>	208.772
(<r²>)^1/2	14.449

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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