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	hartrees
Energy at 0K	-317.015482
Energy at 298.15K
HF Energy	-316.632609
Nuclear repulsion energy	212.106175

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'	3564	3564	100.48	429.78	0.32	0.48
2	A'	2281	2281	6.15	199.38	0.11	0.20
3	A'	2149	2149	503.44	8.21	0.24	0.38
4	A'	1331	1331	3.71	46.94	0.22	0.37
5	A'	863	863	521.77	9.56	0.72	0.84
6	A'	654	654	2.24	14.24	0.10	0.18
7	A'	610	610	11.72	6.30	0.68	0.81
8	A'	589	589	0.57	0.14	0.44	0.61
9	A'	447	447	31.07	1.38	0.37	0.54
10	A'	173	173	5.93	0.36	0.73	0.84
11	A'	136	136	8.15	8.69	0.73	0.84
12	A"	2277	2277	12.49	163.05	0.75	0.86
13	A"	1224	1224	1.20	7.88	0.75	0.86
14	A"	747	747	98.46	1.10	0.75	0.86
15	A"	633	633	3.05	0.85	0.75	0.86
16	A"	419	419	8.14	5.49	0.75	0.86
17	A"	391	391	0.33	0.24	0.75	0.86
18	A"	134	134	0.00	10.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.059	0.000
C2	-0.009	1.281	0.000
N3	0.138	2.475	0.000
C4	-0.009	-0.762	1.241
C5	-0.009	-0.762	-1.241
N6	-0.009	-1.333	2.254
N7	-0.009	-1.333	-2.254
H8	-0.634	3.135	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3400	2.5384	1.4266	1.4266	2.5895	2.5895	3.2548
C2	1.3400		1.2031	2.3905	2.3905	3.4519	3.4519	1.9568
N3	2.5384	1.2031		3.4701	3.4701	4.4279	4.4279	1.0155
C4	1.4266	2.3905	3.4701		2.4826	1.1629	3.5419	4.1376
C5	1.4266	2.3905	3.4701	2.4826		3.5419	1.1629	4.1376
N6	2.5895	3.4519	4.4279	1.1629	3.5419		4.5085	5.0437
N7	2.5895	3.4519	4.4279	3.5419	1.1629	4.5085		5.0437
H8	3.2548	1.9568	1.0155	4.1376	4.1376	5.0437	5.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.011	C1	C4	N6	179.893
C1	C5	N7	179.893	C2	C1	C4	119.524
C2	C1	C5	119.524	C2	N3	H8	123.547
C4	C1	C5	120.951

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.007
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	5.386	0.000	5.573
CHELPG
AIM
ESP

	x	y	z
x	3.924	0.030	-0.000
y	0.030	12.020	-0.004
z	-0.000	-0.004	9.015

<r²>	210.643
(<r²>)^1/2	14.514

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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