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	hartrees
Energy at 0K	-316.917427
Energy at 298.15K
HF Energy	-316.917427
Nuclear repulsion energy	213.423793

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'	3574	3574	154.16	366.90	0.29	0.45
2	A'	2374	2374	9.66	281.03	0.09	0.16
3	A'	2186	2186	625.88	8.77	0.38	0.55
4	A'	1354	1354	1.50	42.91	0.18	0.30
5	A'	824	824	444.46	7.28	0.46	0.63
6	A'	664	664	2.80	18.66	0.06	0.11
7	A'	613	613	15.41	3.32	0.59	0.74
8	A'	595	595	0.50	0.52	0.56	0.72
9	A'	454	454	34.46	1.30	0.27	0.43
10	A'	176	176	7.40	0.20	0.66	0.80
11	A'	136	136	9.70	7.74	0.72	0.84
12	A"	2363	2363	34.31	188.24	0.75	0.86
13	A"	1242	1242	0.84	10.59	0.75	0.86
14	A"	740	740	78.46	0.58	0.75	0.86
15	A"	636	636	4.93	0.74	0.75	0.86
16	A"	424	424	7.52	2.68	0.75	0.86
17	A"	398	398	0.68	0.17	0.75	0.86
18	A"	133	133	0.00	8.58	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	0.126	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	-0.649	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3348	2.5240	1.4209	1.4209	2.5722	2.5722	3.2408
C2	1.3348		1.1930	2.3798	2.3798	3.4298	3.4298	1.9505
N3	2.5240	1.1930		3.4507	3.4507	4.3980	4.3980	1.0148
C4	1.4209	2.3798	3.4507		2.4755	1.1513	3.5249	4.1177
C5	1.4209	2.3798	3.4507	2.4755		3.5249	1.1513	4.1177
N6	2.5722	3.4298	4.3980	1.1513	3.5249		4.4839	5.0129
N7	2.5722	3.4298	4.3980	3.5249	1.1513	4.4839		5.0129
H8	3.2408	1.9505	1.0148	4.1177	4.1177	5.0129	5.0129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.653	C1	C4	N6	179.865
C1	C5	N7	179.865	C2	C1	C4	119.413
C2	C1	C5	119.413	C2	N3	H8	123.924
C4	C1	C5	121.174

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

using model chemistry: PBE1PBE/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	0.869
2	C	0.741
3	N	-1.042
4	C	0.717
5	C	0.717
6	N	-1.114
7	N	-1.114
8	H	0.226

	x	y	z	Total
	-1.273	5.394	0.000	5.542
CHELPG
AIM
ESP

	x	y	z
x	5.650	0.027	0.000
y	0.027	13.136	0.000
z	0.000	0.000	10.548

<r²>	208.661
(<r²>)^1/2	14.445

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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