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	hartrees
Energy at 0K	-316.983308
Energy at 298.15K
HF Energy	-316.636442
Nuclear repulsion energy	212.044592

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'	3549	3549	122.17	424.39	0.31	0.48
2	A'	2279	2279	6.08	198.70	0.11	0.20
3	A'	2146	2146	503.14	8.06	0.25	0.40
4	A'	1329	1329	3.27	46.84	0.22	0.36
5	A'	845	845	476.17	9.65	0.72	0.83
6	A'	653	653	2.18	14.24	0.10	0.18
7	A'	606	606	13.07	6.44	0.67	0.80
8	A'	588	588	0.63	0.15	0.45	0.62
9	A'	443	443	32.59	1.53	0.36	0.53
10	A'	173	173	5.99	0.34	0.72	0.84
11	A'	136	136	8.15	8.65	0.73	0.84
12	A"	2275	2275	11.98	161.96	0.75	0.86
13	A"	1223	1223	1.27	7.78	0.75	0.86
14	A"	740	740	88.74	1.14	0.75	0.86
15	A"	631	631	3.18	0.82	0.75	0.86
16	A"	416	416	7.64	5.55	0.75	0.86
17	A"	390	390	0.36	0.25	0.75	0.86
18	A"	133	133	0.00	10.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.058	0.000
C2	-0.008	1.282	0.000
N3	0.135	2.477	0.000
C4	-0.008	-0.762	1.242
C5	-0.008	-0.762	-1.242
N6	-0.008	-1.333	2.255
N7	-0.008	-1.333	-2.255
H8	-0.651	3.122	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3401	2.5395	1.4272	1.4272	2.5903	2.5903	3.2451
C2	1.3401		1.2039	2.3911	2.3911	3.4528	3.4528	1.9498
N3	2.5395	1.2039		3.4716	3.4716	4.4297	4.4297	1.0170
C4	1.4272	2.3911	3.4716		2.4838	1.1631	3.5434	4.1281
C5	1.4272	2.3911	3.4716	2.4838		3.5434	1.1631	4.1281
N6	2.5903	3.4528	4.4297	1.1631	3.5434		4.5101	5.0347
N7	2.5903	3.4528	4.4297	3.5434	1.1631	4.5101		5.0347
H8	3.2451	1.9498	1.0170	4.1281	4.1281	5.0347	5.0347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.179	C1	C4	N6	179.899
C1	C5	N7	179.899	C2	C1	C4	119.520
C2	C1	C5	119.520	C2	N3	H8	122.558
C4	C1	C5	120.960

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

using model chemistry: B2PLYP/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	0.006
2	C	0.311
3	N	-0.342
4	C	0.092
5	C	0.092
6	N	-0.207
7	N	-0.207
8	H	0.255

	x	y	z	Total
	-1.379	5.310	0.000	5.487
CHELPG
AIM
ESP

	x	y	z
x	3.956	0.002	-0.000
y	0.002	12.011	-0.004
z	-0.000	-0.004	9.038

<r²>	210.748
(<r²>)^1/2	14.517

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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