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	hartrees
Energy at 0K	-316.976087
Energy at 298.15K
HF Energy	-316.976087
Nuclear repulsion energy	210.734207

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'	3427	3360	48.46	542.00	0.32	0.48
2	A'	2278	2234	3.96	210.05	0.13	0.23
3	A'	2115	2074	437.88	9.13	0.29	0.45
4	A'	1302	1277	6.20	40.17	0.21	0.35
5	A'	878	861	439.00	11.18	0.73	0.84
6	A'	645	633	1.46	15.66	0.10	0.19
7	A'	593	582	8.32	5.38	0.71	0.83
8	A'	570	559	0.29	0.13	0.44	0.61
9	A'	411	403	20.65	1.07	0.33	0.50
10	A'	169	165	6.88	0.17	0.66	0.80
11	A'	128	125	7.70	10.12	0.73	0.84
12	A"	2263	2219	19.53	185.02	0.75	0.86
13	A"	1194	1171	1.09	6.15	0.75	0.86
14	A"	715	701	89.36	2.11	0.75	0.86
15	A"	605	593	1.52	0.68	0.75	0.86
16	A"	403	395	8.54	6.06	0.75	0.86
17	A"	368	361	0.23	0.38	0.75	0.86
18	A"	124	121	0.00	11.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.290	0.000
N3	0.152	2.493	0.000
C4	-0.011	-0.765	1.246
C5	-0.011	-0.765	-1.246
N6	-0.011	-1.343	2.267
N7	-0.011	-1.343	-2.267
H8	-0.640	3.145	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3508	2.5591	1.4310	1.4310	2.6043	2.6043	3.2664
C2	1.3508		1.2141	2.4029	2.4029	3.4743	3.4743	1.9582
N3	2.5591	1.2141		3.4918	3.4918	4.4587	4.4587	1.0248
C4	1.4310	2.4029	3.4918		2.4919	1.1733	3.5601	4.1509
C5	1.4310	2.4029	3.4918	2.4919		3.5601	1.1733	4.1509
N6	2.6043	3.4743	4.4587	1.1733	3.5601		4.5337	5.0667
N7	2.6043	3.4743	4.4587	3.5601	1.1733	4.5337		5.0667
H8	3.2664	1.9582	1.0248	4.1509	4.1509	5.0667	5.0667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.303	C1	C4	N6	179.938
C1	C5	N7	179.938	C2	C1	C4	119.464
C2	C1	C5	119.464	C2	N3	H8	121.771
C4	C1	C5	121.072

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

using model chemistry: B97D3/6-31G*

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	-0.014
2	C	0.461
3	N	-0.606
4	C	0.347
5	C	0.347
6	N	-0.453
7	N	-0.453
8	H	0.371

	x	y	z	Total
	-1.385	5.093	0.000	5.278
CHELPG
AIM
ESP

<r²>	212.308
(<r²>)^1/2	14.571

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

using model chemistry: B97D3/6-31G*

States and conformations

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