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	hartrees
Energy at 0K	-316.935841
Energy at 298.15K
HF Energy	-316.935841
Nuclear repulsion energy	211.708171

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'	3431	3393	92.77	500.43	0.30	0.46
2	A'	2255	2230	3.84	305.97	0.09	0.17
3	A'	2103	2079	491.79	8.69	0.34	0.51
4	A'	1294	1279	3.18	40.43	0.18	0.30
5	A'	832	823	417.80	9.02	0.37	0.54
6	A'	644	637	1.76	22.45	0.05	0.10
7	A'	580	574	6.08	2.36	0.60	0.75
8	A'	569	562	0.46	0.83	0.66	0.79
9	A'	425	420	22.15	1.16	0.25	0.40
10	A'	169	167	6.55	0.18	0.63	0.77
11	A'	128	127	8.56	8.35	0.72	0.84
12	A"	2240	2215	25.15	205.31	0.75	0.86
13	A"	1188	1174	0.52	8.96	0.75	0.86
14	A"	707	699	73.36	1.00	0.75	0.86
15	A"	607	600	3.69	0.28	0.75	0.86
16	A"	398	393	7.10	2.09	0.75	0.86
17	A"	374	370	0.38	0.24	0.75	0.86
18	A"	125	124	0.01	9.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.284	0.000
N3	0.148	2.480	0.000
C4	-0.011	-0.762	1.242
C5	-0.011	-0.762	-1.242
N6	-0.011	-1.336	2.257
N7	-0.011	-1.336	-2.257
H8	-0.626	3.151	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3459	2.5463	1.4259	1.4259	2.5918	2.5918	3.2707
C2	1.3459		1.2060	2.3941	2.3941	3.4581	3.4581	1.9652
N3	2.5463	1.2060		3.4757	3.4757	4.4360	4.4360	1.0241
C4	1.4259	2.3941	3.4757		2.4833	1.1659	3.5453	4.1514
C5	1.4259	2.3941	3.4757	2.4833		3.5453	1.1659	4.1514
N6	2.5918	3.4581	4.4360	1.1659	3.5453		4.5139	5.0598
N7	2.5918	3.4581	4.4360	3.5453	1.1659	4.5139		5.0598
H8	3.2707	1.9652	1.0241	4.1514	4.1514	5.0598	5.0598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.454	C1	C4	N6	179.995
C1	C5	N7	179.995	C2	C1	C4	119.450
C2	C1	C5	119.450	C2	N3	H8	123.380
C4	C1	C5	121.101

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	1.042
2	C	0.056
3	N	-0.374
4	C	0.045
5	C	0.045
6	N	-0.500
7	N	-0.500
8	H	0.186

	x	y	z	Total
	-1.198	5.294	0.000	5.428
CHELPG
AIM
ESP

	x	y	z
x	5.948	0.042	0.000
y	0.042	13.968	0.000
z	0.000	0.000	11.373

<r²>	211.472
(<r²>)^1/2	14.542

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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