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	hartrees
Energy at 0K	-316.961852
Energy at 298.15K
HF Energy	-316.961852
Nuclear repulsion energy	213.407773

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'	3568	3568	149.31	389.84	0.30	0.46
2	A'	2374	2374	8.90	249.30	0.11	0.19
3	A'	2187	2187	611.47	8.47	0.35	0.52
4	A'	1354	1354	1.75	43.14	0.19	0.31
5	A'	828	828	451.01	5.54	0.69	0.82
6	A'	665	665	2.82	16.73	0.07	0.13
7	A'	622	622	15.11	3.76	0.63	0.77
8	A'	598	598	0.55	0.31	0.52	0.69
9	A'	454	454	33.88	1.12	0.35	0.52
10	A'	177	177	7.36	0.18	0.69	0.81
11	A'	136	136	9.37	8.45	0.73	0.84
12	A"	2363	2363	32.40	183.85	0.75	0.86
13	A"	1243	1243	0.84	9.27	0.75	0.86
14	A"	739	739	80.58	0.59	0.75	0.86
15	A"	638	638	5.03	0.87	0.75	0.86
16	A"	426	426	7.77	3.78	0.75	0.86
17	A"	400	400	0.66	0.23	0.75	0.86
18	A"	133	133	0.00	9.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.274	0.000
N3	0.125	2.460	0.000
C4	-0.006	-0.759	1.238
C5	-0.006	-0.759	-1.238
N6	-0.006	-1.322	2.242
N7	-0.006	-1.322	-2.242
H8	-0.648	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3355	2.5243	1.4211	1.4211	2.5723	2.5723	3.2415
C2	1.3355		1.1926	2.3806	2.3806	3.4305	3.4305	1.9506
N3	2.5243	1.1926		3.4512	3.4512	4.3985	4.3985	1.0142
C4	1.4211	2.3806	3.4512		2.4757	1.1512	3.5251	4.1186
C5	1.4211	2.3806	3.4512	2.4757		3.5251	1.1512	4.1186
N6	2.5723	3.4305	4.3985	1.1512	3.5251		4.4840	5.0138
N7	2.5723	3.4305	4.3985	3.5251	1.1512	4.4840		5.0138
H8	3.2415	1.9506	1.0142	4.1186	4.1186	5.0138	5.0138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.698	C1	C4	N6	179.861
C1	C5	N7	179.861	C2	C1	C4	119.420
C2	C1	C5	119.420	C2	N3	H8	124.033
C4	C1	C5	121.161

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.320
2	C	0.056
3	N	-0.125
4	C	-0.259
5	C	-0.259
6	N	0.015
7	N	0.015
8	H	0.238

	x	y	z	Total
	-1.293	5.411	0.000	5.564
CHELPG
AIM
ESP

	x	y	z
x	5.027	0.008	0.000
y	0.008	12.679	0.000
z	0.000	0.000	10.093

<r²>	208.606
(<r²>)^1/2	14.443

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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