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	hartrees
Energy at 0K	-316.977916
Energy at 298.15K
HF Energy	-316.632529
Nuclear repulsion energy	212.044392

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'	3563	3563	99.77	430.37	0.32	0.48
2	A'	2279	2279	6.09	199.30	0.11	0.20
3	A'	2147	2147	502.17	8.26	0.24	0.38
4	A'	1330	1330	3.75	46.96	0.22	0.37
5	A'	864	864	521.55	9.62	0.72	0.84
6	A'	653	653	2.22	14.25	0.10	0.18
7	A'	607	607	11.41	6.32	0.68	0.81
8	A'	588	588	0.60	0.15	0.44	0.61
9	A'	446	446	30.77	1.39	0.37	0.54
10	A'	173	173	5.93	0.36	0.73	0.84
11	A'	136	136	8.14	8.69	0.73	0.84
12	A"	2275	2275	12.37	163.00	0.75	0.86
13	A"	1223	1223	1.23	7.89	0.75	0.86
14	A"	747	747	98.48	1.12	0.75	0.86
15	A"	632	632	3.00	0.85	0.75	0.86
16	A"	417	417	8.11	5.50	0.75	0.86
17	A"	390	390	0.32	0.24	0.75	0.86
18	A"	134	134	0.00	10.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.059	0.000
C2	-0.009	1.282	0.000
N3	0.138	2.476	0.000
C4	-0.009	-0.762	1.242
C5	-0.009	-0.762	-1.242
N6	-0.009	-1.333	2.255
N7	-0.009	-1.333	-2.255
H8	-0.634	3.136	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3404	2.5390	1.4271	1.4271	2.5902	2.5902	3.2551
C2	1.3404		1.2035	2.3913	2.3913	3.4529	3.4529	1.9567
N3	2.5390	1.2035		3.4711	3.4711	4.4292	4.4292	1.0156
C4	1.4271	2.3913	3.4711		2.4836	1.1632	3.5431	4.1383
C5	1.4271	2.3913	3.4711	2.4836		3.5431	1.1632	4.1383
N6	2.5902	3.4529	4.4292	1.1632	3.5431		4.5100	5.0447
N7	2.5902	3.4529	4.4292	3.5431	1.1632	4.5100		5.0447
H8	3.2551	1.9567	1.0156	4.1383	4.1383	5.0447	5.0447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.969	C1	C4	N6	179.893
C1	C5	N7	179.893	C2	C1	C4	119.524
C2	C1	C5	119.524	C2	N3	H8	123.488
C4	C1	C5	120.953

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

using model chemistry: B2PLYP/6-311G*

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	-0.008
2	C	0.383
3	N	-0.513
4	C	0.092
5	C	0.092
6	N	-0.208
7	N	-0.208
8	H	0.370

	x	y	z	Total
	-1.431	5.383	0.000	5.570
CHELPG
AIM
ESP

	x	y	z
x	3.926	0.031	-0.000
y	0.031	12.027	-0.004
z	-0.000	-0.004	9.020

<r²>	210.758
(<r²>)^1/2	14.518

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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