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	hartrees
Energy at 0K	-316.819602
Energy at 298.15K
HF Energy	-316.819602
Nuclear repulsion energy	210.427263

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'	3419	3363	54.53	548.48	0.32	0.48
2	A'	2269	2232	3.87	208.02	0.13	0.23
3	A'	2118	2083	426.85	8.69	0.29	0.45
4	A'	1302	1281	5.76	38.52	0.21	0.35
5	A'	859	845	438.01	11.31	0.73	0.84
6	A'	647	636	1.84	15.95	0.10	0.19
7	A'	598	588	8.13	4.92	0.72	0.83
8	A'	567	557	0.35	0.15	0.43	0.60
9	A'	413	406	21.54	1.04	0.36	0.53
10	A'	169	166	6.27	0.18	0.66	0.80
11	A'	128	126	7.32	10.06	0.73	0.84
12	A"	2256	2219	18.59	183.43	0.75	0.86
13	A"	1198	1178	0.77	5.60	0.75	0.86
14	A"	710	698	88.85	2.25	0.75	0.86
15	A"	600	590	1.72	0.61	0.75	0.86
16	A"	405	398	8.72	5.84	0.75	0.86
17	A"	370	364	0.26	0.37	0.75	0.86
18	A"	123	121	0.00	11.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.062	0.000
C2	-0.011	1.291	0.000
N3	0.151	2.497	0.000
C4	-0.011	-0.765	1.246
C5	-0.011	-0.765	-1.246
N6	-0.011	-1.345	2.270
N7	-0.011	-1.345	-2.270
H8	-0.638	3.156	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3530	2.5635	1.4309	1.4309	2.6075	2.6075	3.2785
C2	1.3530		1.2163	2.4043	2.4043	3.4788	3.4788	1.9675
N3	2.5635	1.2163		3.4953	3.4953	4.4650	4.4650	1.0288
C4	1.4309	2.4043	3.4953		2.4925	1.1766	3.5637	4.1619
C5	1.4309	2.4043	3.4953	2.4925		3.5637	1.1766	4.1619
N6	2.6075	3.4788	4.4650	1.1766	3.5637		4.5399	5.0800
N7	2.6075	3.4788	4.4650	3.5637	1.1766	4.5399		5.0800
H8	3.2785	1.9675	1.0288	4.1619	4.1619	5.0800	5.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.322	C1	C4	N6	179.895
C1	C5	N7	179.895	C2	C1	C4	119.431
C2	C1	C5	119.431	C2	N3	H8	122.200
C4	C1	C5	121.138

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

using model chemistry: PBEPBEultrafine/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	-0.012
2	C	0.460
3	N	-0.606
4	C	0.343
5	C	0.343
6	N	-0.451
7	N	-0.451
8	H	0.373

	x	y	z	Total
	-1.376	5.128	0.000	5.309
CHELPG
AIM
ESP

	x	y	z
x	3.622	-0.020	0.000
y	-0.020	12.268	0.000
z	0.000	0.000	9.502

<r²>	212.749
(<r²>)^1/2	14.586

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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