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	hartrees
Energy at 0K	-317.168032
Energy at 298.15K
HF Energy	-317.168032
Nuclear repulsion energy	213.456914

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'	3595	3595	170.19	302.80	0.29	0.45
2	A'	2388	2388	13.35	267.09	0.09	0.16
3	A'	2181	2181	693.31	8.38	0.41	0.58
4	A'	1359	1359	1.11	44.65	0.18	0.30
5	A'	827	827	453.74	7.37	0.47	0.64
6	A'	661	661	2.57	17.31	0.06	0.11
7	A'	616	616	20.19	3.88	0.58	0.73
8	A'	596	596	0.52	0.39	0.62	0.76
9	A'	457	457	38.94	1.33	0.29	0.45
10	A'	175	175	7.79	0.23	0.69	0.81
11	A'	138	138	10.16	7.52	0.72	0.84
12	A"	2380	2380	35.71	177.29	0.75	0.86
13	A"	1238	1238	1.23	11.28	0.75	0.86
14	A"	748	748	79.33	0.41	0.75	0.86
15	A"	640	640	5.44	0.93	0.75	0.86
16	A"	424	424	7.24	2.90	0.75	0.86
17	A"	397	397	0.73	0.15	0.75	0.86
18	A"	135	135	0.02	8.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.273	0.000
N3	0.119	2.458	0.000
C4	-0.005	-0.760	1.241
C5	-0.005	-0.760	-1.241
N6	-0.005	-1.319	2.244
N7	-0.005	-1.319	-2.244
H8	-0.664	3.102	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3323	2.5213	1.4252	1.4252	2.5733	2.5733	3.2297
C2	1.3323		1.1924	2.3817	2.3817	3.4282	3.4282	1.9446
N3	2.5213	1.1924		3.4519	3.4519	4.3955	4.3955	1.0137
C4	1.4252	2.3817	3.4519		2.4825	1.1481	3.5299	4.1099
C5	1.4252	2.3817	3.4519	2.4825		3.5299	1.1481	4.1099
N6	2.5733	3.4282	4.3955	1.1481	3.5299		4.4883	5.0016
N7	2.5733	3.4282	4.3955	3.5299	1.1481	4.4883		5.0016
H8	3.2297	1.9446	1.0137	4.1099	4.1099	5.0016	5.0016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.037	C1	C4	N6	179.692
C1	C5	N7	179.692	C2	C1	C4	119.436
C2	C1	C5	119.436	C2	N3	H8	123.436
C4	C1	C5	121.129

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	1.088
2	C	0.565
3	N	-0.964
4	C	0.537
5	C	0.537
6	N	-1.001
7	N	-1.001
8	H	0.239

	x	y	z	Total
	-1.307	5.387	0.000	5.543
CHELPG
AIM
ESP

	x	y	z
x	5.701	0.032	0.000
y	0.032	13.040	0.000
z	0.000	0.000	10.401

<r²>	208.719
(<r²>)^1/2	14.447

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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