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	hartrees
Energy at 0K	-52.702865
Energy at 298.15K
HF Energy	-52.702865
Nuclear repulsion energy	99.986291

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'	3538	3447	129.63	518.70	0.32	0.48
2	A'	2226	2169	8.43	267.41	0.10	0.18
3	A'	2110	2056	541.65	12.75	0.35	0.52
4	A'	1291	1258	4.48	50.18	0.21	0.35
5	A'	702	684	652.55	15.25	0.47	0.64
6	A'	636	620	5.77	19.08	0.09	0.17
7	A'	626	610	2.57	8.88	0.75	0.86
8	A'	583	568	0.18	0.03	0.65	0.79
9	A'	428	417	18.31	0.73	0.24	0.39
10	A'	177	172	4.41	0.27	0.72	0.84
11	A'	136	133	6.27	11.09	0.73	0.84
12	A"	2218	2161	33.61	213.77	0.75	0.86
13	A"	1193	1162	4.75	8.02	0.75	0.86
14	A"	745	726	129.56	0.93	0.75	0.86
15	A"	619	603	2.98	0.67	0.75	0.86
16	A"	409	399	8.66	6.31	0.75	0.86
17	A"	381	371	0.11	0.36	0.75	0.86
18	A"	133	130	0.20	12.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.057	0.000
C2	-0.014	1.306	0.000
N3	0.152	2.513	0.000
C4	-0.014	-0.772	1.254
C5	-0.014	-0.772	-1.254
N6	-0.014	-1.364	2.281
N7	-0.014	-1.364	-2.281
H8	-0.517	3.283	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3634	2.5755	1.4431	1.4431	2.6290	2.6290	3.3780
C2	1.3634		1.2182	2.4270	2.4270	3.5119	3.5119	2.0399
N3	2.5755	1.2182		3.5200	3.5200	4.5013	4.5013	1.0201
C4	1.4431	2.4270	3.5200		2.5073	1.1859	3.5841	4.2742
C5	1.4431	2.4270	3.5200	2.5073		3.5841	1.1859	4.2742
N6	2.6290	3.5119	4.5013	1.1859	3.5841		4.5625	5.2012
N7	2.6290	3.5119	4.5013	3.5841	1.1859	4.5625		5.2012
H8	3.3780	2.0399	1.0201	4.2742	4.2742	5.2012	5.2012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.142	C1	C4	N6	179.749
C1	C5	N7	179.749	C2	C1	C4	119.690
C2	C1	C5	119.690	C2	N3	H8	131.184
C4	C1	C5	120.619

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

using model chemistry: B3LYP/CEP-121G

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	0.324
2	C	-0.289
3	N	0.103
4	C	-0.531
5	C	-0.531
6	N	0.290
7	N	0.290
8	H	0.345

	x	y	z	Total
	-1.472	5.932	0.000	6.112
CHELPG
AIM
ESP

	x	y	z
x	3.932	0.172	0.000
y	0.172	12.981	0.000
z	0.000	0.000	9.657

<r²>	163.827
(<r²>)^1/2	12.799

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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