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	hartrees
Energy at 0K	-317.226577
Energy at 298.15K
HF Energy	-317.226577
Nuclear repulsion energy	211.600294

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'	3508	3404	119.15	431.39	0.29	0.45
2	A'	2336	2267	8.87	294.78	0.09	0.17
3	A'	2145	2081	580.08	9.24	0.30	0.46
4	A'	1331	1291	3.87	45.47	0.18	0.30
5	A'	866	840	428.60	10.08	0.41	0.58
6	A'	655	636	2.29	19.83	0.06	0.10
7	A'	600	583	8.77	3.55	0.60	0.75
8	A'	581	564	0.47	0.75	0.52	0.69
9	A'	433	420	24.98	1.42	0.26	0.41
10	A'	176	171	7.88	0.20	0.63	0.77
11	A'	134	130	9.31	8.04	0.72	0.84
12	A"	2324	2256	30.51	203.42	0.75	0.86
13	A"	1218	1182	2.02	11.17	0.75	0.86
14	A"	727	705	78.01	0.88	0.75	0.86
15	A"	624	606	3.41	0.55	0.75	0.86
16	A"	404	392	7.17	2.53	0.75	0.86
17	A"	382	371	0.31	0.18	0.75	0.86
18	A"	131	128	0.02	9.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.059	0.000
C2	-0.009	1.286	0.000
N3	0.142	2.483	0.000
C4	-0.009	-0.764	1.245
C5	-0.009	-0.764	-1.245
N6	-0.009	-1.336	2.258
N7	-0.009	-1.336	-2.258
H8	-0.644	3.135	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3453	2.5464	1.4314	1.4314	2.5944	2.5944	3.2561
C2	1.3453		1.2061	2.3994	2.3994	3.4610	3.4610	1.9542
N3	2.5464	1.2061		3.4813	3.4813	4.4395	4.4395	1.0213
C4	1.4314	2.3994	3.4813		2.4909	1.1630	3.5499	4.1422
C5	1.4314	2.3994	3.4813	2.4909		3.5499	1.1630	4.1422
N6	2.5944	3.4610	4.4395	1.1630	3.5499		4.5160	5.0491
N7	2.5944	3.4610	4.4395	3.5499	1.1630	4.5160		5.0491
H8	3.2561	1.9542	1.0213	4.1422	4.1422	5.0491	5.0491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.772	C1	C4	N6	179.934
C1	C5	N7	179.934	C2	C1	C4	119.530
C2	C1	C5	119.530	C2	N3	H8	122.434
C4	C1	C5	120.940

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.820
2	C	-0.501
3	N	0.057
4	C	-0.537
5	C	-0.537
6	N	-0.170
7	N	-0.170
8	H	0.037

	x	y	z	Total
	-1.273	5.285	0.000	5.436
CHELPG
AIM
ESP

	x	y	z
x	5.767	0.031	0.000
y	0.031	13.595	0.000
z	0.000	0.000	10.849

<r²>	212.072
(<r²>)^1/2	14.563

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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