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	hartrees
Energy at 0K	-317.020915
Energy at 298.15K
HF Energy	-316.636523
Nuclear repulsion energy	212.106534

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'	3551	3551	122.98	423.67	0.31	0.48
2	A'	2281	2281	6.14	198.77	0.11	0.20
3	A'	2148	2148	504.34	8.02	0.25	0.40
4	A'	1331	1331	3.24	46.82	0.22	0.36
5	A'	845	845	476.57	9.58	0.72	0.84
6	A'	654	654	2.19	14.23	0.10	0.18
7	A'	609	609	13.42	6.42	0.67	0.80
8	A'	588	588	0.60	0.14	0.45	0.62
9	A'	444	444	32.86	1.52	0.37	0.54
10	A'	173	173	5.99	0.33	0.72	0.84
11	A'	136	136	8.16	8.65	0.73	0.84
12	A"	2277	2277	12.10	162.01	0.75	0.86
13	A"	1224	1224	1.23	7.77	0.75	0.86
14	A"	740	740	88.72	1.12	0.75	0.86
15	A"	632	632	3.24	0.82	0.75	0.86
16	A"	418	418	7.67	5.55	0.75	0.86
17	A"	391	391	0.37	0.25	0.75	0.86
18	A"	134	134	0.00	10.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.058	0.000
C2	-0.008	1.281	0.000
N3	0.134	2.476	0.000
C4	-0.008	-0.761	1.241
C5	-0.008	-0.761	-1.241
N6	-0.008	-1.333	2.254
N7	-0.008	-1.333	-2.254
H8	-0.651	3.122	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3397	2.5388	1.4267	1.4267	2.5895	2.5895	3.2448
C2	1.3397		1.2035	2.3903	2.3903	3.4517	3.4517	1.9499
N3	2.5388	1.2035		3.4705	3.4705	4.4284	4.4284	1.0169
C4	1.4267	2.3903	3.4705		2.4829	1.1629	3.5422	4.1274
C5	1.4267	2.3903	3.4705	2.4829		3.5422	1.1629	4.1274
N6	2.5895	3.4517	4.4284	1.1629	3.5422		4.5088	5.0338
N7	2.5895	3.4517	4.4284	3.5422	1.1629	4.5088		5.0338
H8	3.2448	1.9499	1.0169	4.1274	4.1274	5.0338	5.0338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.219	C1	C4	N6	179.899
C1	C5	N7	179.899	C2	C1	C4	119.520
C2	C1	C5	119.520	C2	N3	H8	122.623
C4	C1	C5	120.959

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	0.006
2	C	0.311
3	N	-0.342
4	C	0.092
5	C	0.092
6	N	-0.207
7	N	-0.207
8	H	0.255

	x	y	z	Total
	-1.379	5.314	0.000	5.490
CHELPG
AIM
ESP

	x	y	z
x	3.953	0.001	-0.000
y	0.001	12.004	-0.004
z	-0.000	-0.004	9.033

<r²>	210.633
(<r²>)^1/2	14.513

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)