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	hartrees
Energy at 0K	-317.203760
Energy at 298.15K
HF Energy	-317.203760
Nuclear repulsion energy	212.533521

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'	3531	3407	110.83	433.54	0.31	0.48
2	A'	2355	2273	7.24	206.48	0.11	0.20
3	A'	2165	2089	527.75	7.94	0.31	0.48
4	A'	1332	1286	2.05	41.47	0.21	0.35
5	A'	847	817	450.18	8.26	0.69	0.82
6	A'	657	634	1.89	14.30	0.09	0.16
7	A'	634	612	13.56	4.03	0.69	0.81
8	A'	589	569	0.11	0.25	0.52	0.68
9	A'	453	437	30.45	1.29	0.42	0.60
10	A'	182	176	8.25	0.25	0.69	0.82
11	A'	136	132	9.17	8.15	0.73	0.84
12	A"	2343	2261	25.53	165.82	0.75	0.86
13	A"	1216	1174	1.20	7.81	0.75	0.86
14	A"	742	716	80.72	1.50	0.75	0.86
15	A"	630	608	3.01	0.78	0.75	0.86
16	A"	432	416	7.67	3.89	0.75	0.86
17	A"	396	382	0.54	0.15	0.75	0.86
18	A"	133	129	0.03	9.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.279	0.000
N3	0.128	2.472	0.000
C4	-0.006	-0.761	1.241
C5	-0.006	-0.761	-1.241
N6	-0.006	-1.329	2.250
N7	-0.006	-1.329	-2.250
H8	-0.654	3.123	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3387	2.5349	1.4257	1.4257	2.5832	2.5832	3.2476
C2	1.3387		1.2002	2.3882	2.3882	3.4445	3.4445	1.9540
N3	2.5349	1.2002		3.4657	3.4657	4.4189	4.4189	1.0175
C4	1.4257	2.3882	3.4657		2.4821	1.1575	3.5365	4.1286
C5	1.4257	2.3882	3.4657	2.4821		3.5365	1.1575	4.1286
N6	2.5832	3.4445	4.4189	1.1575	3.5365		4.4992	5.0300
N7	2.5832	3.4445	4.4189	3.5365	1.1575	4.4992		5.0300
H8	3.2476	1.9540	1.0175	4.1286	4.1286	5.0300	5.0300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.554	C1	C4	N6	179.905
C1	C5	N7	179.905	C2	C1	C4	119.484
C2	C1	C5	119.484	C2	N3	H8	123.341
C4	C1	C5	121.031

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

using model chemistry: B3LYPultrafine/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	-0.132
2	C	0.423
3	N	-0.469
4	C	0.246
5	C	0.246
6	N	-0.314
7	N	-0.314
8	H	0.315

	x	y	z	Total
	-1.299	5.181	0.000	5.341
CHELPG
AIM
ESP

	x	y	z
x	4.178	-0.081	0.000
y	-0.081	12.039	0.000
z	0.000	0.000	9.294

<r²>	209.541
(<r²>)^1/2	14.476

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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