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	hartrees
Energy at 0K	-317.302569
Energy at 298.15K
HF Energy	-317.302569
Nuclear repulsion energy	212.680918

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'	3509	3509	111.19	429.67	0.30	0.46
2	A'	2317	2317	6.47	288.47	0.09	0.16
3	A'	2139	2139	552.86	8.77	0.34	0.51
4	A'	1321	1321	2.96	42.70	0.18	0.30
5	A'	845	845	445.80	8.53	0.43	0.60
6	A'	653	653	2.05	20.19	0.06	0.11
7	A'	596	596	8.16	3.09	0.62	0.76
8	A'	586	586	0.58	0.59	0.65	0.79
9	A'	443	443	27.34	1.35	0.25	0.40
10	A'	175	175	7.03	0.19	0.64	0.78
11	A'	134	134	9.10	8.09	0.72	0.84
12	A"	2303	2303	29.39	194.56	0.75	0.86
13	A"	1209	1209	1.37	10.09	0.75	0.86
14	A"	735	735	77.44	0.91	0.75	0.86
15	A"	626	626	3.90	0.50	0.75	0.86
16	A"	415	415	7.32	2.59	0.75	0.86
17	A"	390	390	0.40	0.21	0.75	0.86
18	A"	131	131	0.00	8.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.060	0.000
C2	-0.009	1.279	0.000
N3	0.141	2.469	0.000
C4	-0.009	-0.760	1.240
C5	-0.009	-0.760	-1.240
N6	-0.009	-1.329	2.247
N7	-0.009	-1.329	-2.247
H8	-0.631	3.132	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3391	2.5332	1.4240	1.4240	2.5808	2.5808	3.2521
C2	1.3391		1.1991	2.3869	2.3869	3.4428	3.4428	1.9545
N3	2.5332	1.1991		3.4623	3.4623	4.4156	4.4156	1.0180
C4	1.4240	2.3869	3.4623		2.4795	1.1568	3.5329	4.1324
C5	1.4240	2.3869	3.4623	2.4795		3.5329	1.1568	4.1324
N6	2.5808	3.4428	4.4156	1.1568	3.5329		4.4941	5.0339
N7	2.5808	3.4428	4.4156	3.5329	1.1568	4.4941		5.0339
H8	3.2521	1.9545	1.0180	4.1324	4.1324	5.0339	5.0339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.791	C1	C4	N6	179.983
C1	C5	N7	179.983	C2	C1	C4	119.470
C2	C1	C5	119.470	C2	N3	H8	123.461
C4	C1	C5	121.060

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.953
2	C	0.790
3	N	-1.061
4	C	0.720
5	C	0.720
6	N	-1.164
7	N	-1.164
8	H	0.207

	x	y	z	Total
	-1.241	5.323	0.000	5.466
CHELPG
AIM
ESP

	x	y	z
x	5.725	0.044	0.000
y	0.044	13.457	0.000
z	0.000	0.000	10.842

<r²>	209.831
(<r²>)^1/2	14.486

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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