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	hartrees
Energy at 0K	-316.839223
Energy at 298.15K
HF Energy	-316.839223
Nuclear repulsion energy	211.170268

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'	3447	3411	77.43	503.68	0.32	0.48
2	A'	2265	2242	3.48	216.15	0.12	0.21
3	A'	2117	2095	428.25	7.17	0.32	0.49
4	A'	1294	1281	3.01	36.60	0.21	0.34
5	A'	836	827	417.51	8.59	0.67	0.80
6	A'	646	639	1.54	17.16	0.09	0.16
7	A'	607	601	7.48	2.90	0.70	0.82
8	A'	568	562	0.18	0.39	0.60	0.75
9	A'	432	428	23.62	1.12	0.39	0.56
10	A'	175	173	6.77	0.21	0.67	0.81
11	A'	129	128	7.99	8.66	0.73	0.84
12	A"	2252	2228	19.27	173.93	0.75	0.86
13	A"	1191	1179	0.51	5.65	0.75	0.86
14	A"	712	704	76.14	1.99	0.75	0.86
15	A"	604	598	2.38	0.33	0.75	0.86
16	A"	416	412	7.74	3.38	0.75	0.86
17	A"	381	377	0.40	0.26	0.75	0.86
18	A"	125	123	0.00	9.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.062	0.000
C2	-0.010	1.286	0.000
N3	0.146	2.487	0.000
C4	-0.010	-0.763	1.243
C5	-0.010	-0.763	-1.243
N6	-0.010	-1.339	2.263
N7	-0.010	-1.339	-2.263
H8	-0.638	3.148	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3482	2.5537	1.4272	1.4272	2.5986	2.5986	3.2713
C2	1.3482		1.2107	2.3966	2.3966	3.4661	3.4661	1.9653
N3	2.5537	1.2107		3.4827	3.4827	4.4479	4.4479	1.0255
C4	1.4272	2.3966	3.4827		2.4868	1.1715	3.5537	4.1518
C5	1.4272	2.3966	3.4827	2.4868		3.5537	1.1715	4.1518
N6	2.5986	3.4661	4.4479	1.1715	3.5537		4.5264	5.0650
N7	2.5986	3.4661	4.4479	3.5537	1.1715	4.5264		5.0650
H8	3.2713	1.9653	1.0255	4.1518	4.1518	5.0650	5.0650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.601	C1	C4	N6	179.922
C1	C5	N7	179.922	C2	C1	C4	119.398
C2	C1	C5	119.398	C2	N3	H8	122.787
C4	C1	C5	121.204

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

using model chemistry: PBEPBE/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	-0.120
2	C	0.432
3	N	-0.485
4	C	0.283
5	C	0.283
6	N	-0.353
7	N	-0.353
8	H	0.312

	x	y	z	Total
	-1.239	5.111	0.000	5.259
CHELPG
AIM
ESP

	x	y	z
x	4.273	-0.056	0.000
y	-0.056	12.484	0.000
z	0.000	0.000	9.835

<r²>	211.453
(<r²>)^1/2	14.541

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

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

States and conformations

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