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	hartrees
Energy at 0K	-316.834678
Energy at 298.15K
HF Energy	-316.834678
Nuclear repulsion energy	212.884939

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'	3581	3427	137.59	384.05	0.31	0.47
2	A'	2383	2281	9.07	206.34	0.11	0.20
3	A'	2196	2102	557.53	7.42	0.37	0.54
4	A'	1355	1296	1.59	39.94	0.21	0.35
5	A'	832	796	445.84	7.40	0.71	0.83
6	A'	666	637	2.25	14.29	0.09	0.16
7	A'	634	607	17.38	3.92	0.68	0.81
8	A'	594	569	0.18	0.25	0.47	0.64
9	A'	459	439	35.79	1.29	0.43	0.60
10	A'	180	172	7.89	0.24	0.70	0.83
11	A'	135	130	9.18	8.06	0.73	0.84
12	A"	2373	2271	27.56	163.94	0.75	0.86
13	A"	1244	1190	0.88	7.34	0.75	0.86
14	A"	743	711	82.36	1.13	0.75	0.86
15	A"	634	606	3.39	0.82	0.75	0.86
16	A"	435	417	8.08	3.86	0.75	0.86
17	A"	401	384	0.58	0.18	0.75	0.86
18	A"	131	126	0.02	9.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.062	0.000
C2	-0.006	1.275	0.000
N3	0.126	2.466	0.000
C4	-0.006	-0.760	1.240
C5	-0.006	-0.760	-1.240
N6	-0.006	-1.324	2.249
N7	-0.006	-1.324	-2.249
H8	-0.658	3.111	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3370	2.5310	1.4227	1.4227	2.5790	2.5790	3.2399
C2	1.3370		1.1978	2.3826	2.3826	3.4370	3.4370	1.9489
N3	2.5310	1.1978		3.4577	3.4577	4.4085	4.4085	1.0158
C4	1.4227	2.3826	3.4577		2.4800	1.1563	3.5346	4.1168
C5	1.4227	2.3826	3.4577	2.4800		3.5346	1.1563	4.1168
N6	2.5790	3.4370	4.4085	1.1563	3.5346		4.4985	5.0156
N7	2.5790	3.4370	4.4085	3.5346	1.1563	4.4985		5.0156
H8	3.2399	1.9489	1.0158	4.1168	4.1168	5.0156	5.0156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.702	C1	C4	N6	179.850
C1	C5	N7	179.850	C2	C1	C4	119.358
C2	C1	C5	119.358	C2	N3	H8	123.185
C4	C1	C5	121.284

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.214
2	C	0.466
3	N	-0.498
4	C	0.285
5	C	0.285
6	N	-0.330
7	N	-0.330
8	H	0.335

	x	y	z	Total
	-1.316	5.229	0.000	5.392
CHELPG
AIM
ESP

	x	y	z
x	4.206	-0.064	0.000
y	-0.064	11.907	0.000
z	0.000	0.000	9.280

<r²>	208.796
(<r²>)^1/2	14.450

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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