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	hartrees
Energy at 0K	-315.432152
Energy at 298.15K
HF Energy	-315.432152
Nuclear repulsion energy	215.018185

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'	3770	3425	256.00	232.14	0.29	0.45
2	A'	2587	2350	27.85	246.86	0.08	0.14
3	A'	2269	2061	969.94	9.37	0.73	0.85
4	A'	1436	1305	0.20	44.08	0.18	0.31
5	A'	870	791	472.94	7.04	0.63	0.77
6	A'	691	628	0.95	13.90	0.06	0.11
7	A'	678	616	49.87	7.60	0.40	0.58
8	A'	649	590	0.28	0.28	0.05	0.09
9	A'	505	458	67.35	1.53	0.32	0.49
10	A'	190	172	9.97	0.30	0.71	0.83
11	A'	153	139	12.07	6.86	0.72	0.84
12	A"	2580	2344	57.80	142.58	0.75	0.86
13	A"	1307	1188	4.25	8.38	0.75	0.86
14	A"	808	734	90.55	0.09	0.75	0.86
15	A"	696	632	6.27	1.80	0.75	0.86
16	A"	474	431	8.64	3.79	0.75	0.86
17	A"	443	402	1.13	0.19	0.75	0.86
18	A"	152	138	0.20	7.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.055	0.000
C2	0.001	1.269	0.000
N3	0.094	2.443	0.000
C4	0.001	-0.760	1.244
C5	0.001	-0.760	-1.244
N6	0.001	-1.309	2.228
N7	0.001	-1.309	-2.228
H8	-0.699	3.055	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3242	2.4994	1.4302	1.4302	2.5570	2.5570	3.1873
C2	1.3242		1.1772	2.3803	2.3803	3.4077	3.4077	1.9176
N3	2.4994	1.1772		3.4372	3.4372	4.3645	4.3645	1.0014
C4	1.4302	2.3803	3.4372		2.4888	1.1268	3.5160	4.0729
C5	1.4302	2.3803	3.4372	2.4888		3.5160	1.1268	4.0729
N6	2.5570	3.4077	4.3645	1.1268	3.5160		4.4569	4.9493
N7	2.5570	3.4077	4.3645	3.5160	1.1268	4.4569		4.9493
H8	3.1873	1.9176	1.0014	4.0729	4.0729	4.9493	4.9493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.480	C1	C4	N6	179.623
C1	C5	N7	179.623	C2	C1	C4	119.531
C2	C1	C5	119.531	C2	N3	H8	123.140
C4	C1	C5	120.938

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

using model chemistry: HF/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	0.758
2	C	0.926
3	N	-1.156
4	C	0.825
5	C	0.825
6	N	-1.210
7	N	-1.210
8	H	0.240

	x	y	z	Total
	-1.426	5.496	0.000	5.678
CHELPG
AIM
ESP

	x	y	z
x	5.418	-0.040	0.000
y	-0.040	12.164	0.000
z	0.000	0.000	9.525

<r²>	207.157
(<r²>)^1/2	14.393

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

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

States and conformations

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