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	hartrees
Energy at 0K	-317.305029
Energy at 298.15K
HF Energy	-317.305029
Nuclear repulsion energy	213.046638

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'	3519	3405	131.51	417.51	0.29	0.45
2	A'	2345	2269	8.10	294.83	0.09	0.16
3	A'	2150	2080	603.86	9.20	0.32	0.49
4	A'	1332	1289	2.12	45.41	0.18	0.30
5	A'	844	816	452.57	8.38	0.40	0.57
6	A'	655	634	2.20	19.11	0.05	0.10
7	A'	611	591	11.74	3.46	0.60	0.75
8	A'	591	572	0.32	0.55	0.63	0.78
9	A'	447	432	28.19	1.23	0.27	0.43
10	A'	177	171	7.80	0.22	0.67	0.80
11	A'	136	132	9.70	7.72	0.72	0.84
12	A"	2331	2256	33.68	194.01	0.75	0.86
13	A"	1215	1176	1.23	11.42	0.75	0.86
14	A"	737	713	77.15	0.64	0.75	0.86
15	A"	633	612	4.45	0.71	0.75	0.86
16	A"	416	403	7.10	2.47	0.75	0.86
17	A"	392	379	0.61	0.14	0.75	0.86
18	A"	134	130	0.01	8.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.059	0.000
C2	-0.007	1.278	0.000
N3	0.130	2.465	0.000
C4	-0.007	-0.761	1.240
C5	-0.007	-0.761	-1.240
N6	-0.007	-1.326	2.243
N7	-0.007	-1.326	-2.243
H8	-0.642	3.126	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3368	2.5279	1.4248	1.4248	2.5768	2.5768	3.2474
C2	1.3368		1.1952	2.3862	2.3862	3.4375	3.4375	1.9539
N3	2.5279	1.1952		3.4590	3.4590	4.4080	4.4080	1.0157
C4	1.4248	2.3862	3.4590		2.4796	1.1521	3.5289	4.1288
C5	1.4248	2.3862	3.4590	2.4796		3.5289	1.1521	4.1288
N6	2.5768	3.4375	4.4080	1.1521	3.5289		4.4869	5.0259
N7	2.5768	3.4375	4.4080	3.5289	1.1521	4.4869		5.0259
H8	3.2474	1.9539	1.0157	4.1288	4.1288	5.0259	5.0259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.436	C1	C4	N6	179.885
C1	C5	N7	179.885	C2	C1	C4	119.520
C2	C1	C5	119.520	C2	N3	H8	123.994
C4	C1	C5	120.959

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	1.182
2	C	0.097
3	N	-0.432
4	C	0.019
5	C	0.019
6	N	-0.534
7	N	-0.534
8	H	0.182

	x	y	z	Total
	-1.256	5.362	0.000	5.507
CHELPG
AIM
ESP

	x	y	z
x	5.801	0.020	0.000
y	0.020	13.437	0.000
z	0.000	0.000	10.737

<r²>	209.599
(<r²>)^1/2	14.478

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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