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	hartrees
Energy at 0K	-316.918410
Energy at 298.15K
HF Energy	-316.583111
Nuclear repulsion energy	210.760265

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'	3517	3370	106.77	470.21	0.31	0.47
2	A'	2278	2183	6.52	187.91	0.11	0.19
3	A'	2144	2055	467.15	8.00	0.24	0.38
4	A'	1334	1278	5.11	43.84	0.23	0.38
5	A'	876	839	435.15	11.26	0.66	0.80
6	A'	656	629	2.05	14.50	0.10	0.18
7	A'	596	571	10.72	6.21	0.68	0.81
8	A'	581	556	0.68	0.27	0.40	0.58
9	A'	433	414	30.06	1.73	0.34	0.51
10	A'	171	164	5.49	0.41	0.72	0.83
11	A'	134	128	7.36	8.02	0.73	0.84
12	A"	2275	2180	10.34	153.52	0.75	0.86
13	A"	1229	1178	1.97	6.87	0.75	0.86
14	A"	733	702	80.54	1.86	0.75	0.86
15	A"	623	597	2.72	0.53	0.75	0.86
16	A"	409	392	7.05	4.46	0.75	0.86
17	A"	382	366	0.20	0.21	0.75	0.86
18	A"	131	126	0.00	9.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.059	0.000
C2	-0.008	1.289	0.000
N3	0.141	2.493	0.000
C4	-0.008	-0.765	1.248
C5	-0.008	-0.765	-1.248
N6	-0.008	-1.341	2.269
N7	-0.008	-1.341	-2.269
H8	-0.672	3.119	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3475	2.5562	1.4336	1.4336	2.6061	2.6061	3.2458
C2	1.3475		1.2135	2.4030	2.4030	3.4732	3.4732	1.9463
N3	2.5562	1.2135		3.4919	3.4919	4.4576	4.4576	1.0249
C4	1.4336	2.4030	3.4919		2.4952	1.1725	3.5633	4.1325
C5	1.4336	2.4030	3.4919	2.4952		3.5633	1.1725	4.1325
N6	2.6061	3.4732	4.4576	1.1725	3.5633		4.5376	5.0473
N7	2.6061	3.4732	4.4576	3.5633	1.1725	4.5376		5.0473
H8	3.2458	1.9463	1.0249	4.1325	4.1325	5.0473	5.0473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.961	C1	C4	N6	179.920
C1	C5	N7	179.920	C2	C1	C4	119.510
C2	C1	C5	119.510	C2	N3	H8	120.562
C4	C1	C5	120.980

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.072
2	C	0.182
3	N	-0.097
4	C	-0.019
5	C	-0.019
6	N	-0.073
7	N	-0.073
8	H	0.171

	x	y	z	Total
	-1.345	5.145	0.000	5.318
CHELPG
AIM
ESP

	x	y	z
x	3.791	-0.053	-0.000
y	-0.053	11.862	-0.003
z	-0.000	-0.003	8.822

<r²>	212.524
(<r²>)^1/2	14.578

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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