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	hartrees
Energy at 0K	-317.175602
Energy at 298.15K
HF Energy	-317.175602
Nuclear repulsion energy	213.412411

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'	3560	3560	204.40	328.59	0.29	0.45
2	A'	2415	2415	13.08	261.48	0.09	0.16
3	A'	2190	2190	708.52	9.04	0.28	0.44
4	A'	1363	1363	0.66	42.73	0.18	0.30
5	A'	803	803	444.05	8.92	0.46	0.63
6	A'	662	662	2.67	17.22	0.06	0.11
7	A'	615	615	26.47	3.73	0.54	0.70
8	A'	597	597	0.64	0.37	0.60	0.75
9	A'	460	460	46.77	1.72	0.32	0.49
10	A'	174	174	7.52	0.27	0.69	0.82
11	A'	136	136	9.83	7.33	0.72	0.84
12	A"	2406	2406	35.25	170.21	0.75	0.86
13	A"	1242	1242	1.10	10.35	0.75	0.86
14	A"	749	749	79.76	0.57	0.75	0.86
15	A"	639	639	5.84	0.89	0.75	0.86
16	A"	427	427	7.48	2.94	0.75	0.86
17	A"	400	400	0.88	0.15	0.75	0.86
18	A"	133	133	0.01	8.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.060	0.000
C2	-0.004	1.273	0.000
N3	0.115	2.459	0.000
C4	-0.004	-0.761	1.243
C5	-0.004	-0.761	-1.243
N6	-0.004	-1.319	2.244
N7	-0.004	-1.319	-2.244
H8	-0.669	3.106	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3330	2.5212	1.4271	1.4271	2.5738	2.5738	3.2344
C2	1.3330		1.1913	2.3838	2.3838	3.4293	3.4293	1.9492
N3	2.5212	1.1913		3.4531	3.4531	4.3961	4.3961	1.0164
C4	1.4271	2.3838	3.4531		2.4861	1.1467	3.5320	4.1153
C5	1.4271	2.3838	3.4531	2.4861		3.5320	1.1467	4.1153
N6	2.5738	3.4293	4.3961	1.1467	3.5320		4.4889	5.0061
N7	2.5738	3.4293	4.3961	3.5320	1.1467	4.4889		5.0061
H8	3.2344	1.9492	1.0164	4.1153	4.1153	5.0061	5.0061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.274	C1	C4	N6	179.740
C1	C5	N7	179.740	C2	C1	C4	119.422
C2	C1	C5	119.422	C2	N3	H8	123.802
C4	C1	C5	121.157

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

using model chemistry: M06-2X/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	0.967
2	C	0.815
3	N	-1.179
4	C	0.757
5	C	0.757
6	N	-1.201
7	N	-1.201
8	H	0.285

	x	y	z	Total
	-1.312	5.355	0.000	5.514
CHELPG
AIM
ESP

	x	y	z
x	5.592	-0.008	0.000
y	-0.008	12.861	0.000
z	0.000	0.000	10.230

<r²>	208.922
(<r²>)^1/2	14.454

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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