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	hartrees
Energy at 0K	-317.186625
Energy at 298.15K
HF Energy	-317.186625
Nuclear repulsion energy	213.410964

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'	3548	3391	206.11	329.85	0.28	0.44
2	A'	2416	2309	13.29	271.28	0.08	0.15
3	A'	2190	2093	711.58	9.01	0.28	0.43
4	A'	1363	1303	0.61	42.96	0.18	0.30
5	A'	806	771	442.94	9.06	0.43	0.60
6	A'	663	634	2.48	17.90	0.05	0.10
7	A'	617	590	25.86	3.72	0.54	0.70
8	A'	597	571	0.59	0.39	0.63	0.78
9	A'	459	439	45.92	1.62	0.32	0.48
10	A'	173	165	7.73	0.27	0.70	0.82
11	A'	134	128	9.96	7.25	0.72	0.84
12	A"	2407	2301	35.89	171.93	0.75	0.86
13	A"	1244	1189	1.11	10.42	0.75	0.86
14	A"	746	713	79.38	0.50	0.75	0.86
15	A"	639	611	5.86	0.85	0.75	0.86
16	A"	426	407	7.45	2.72	0.75	0.86
17	A"	399	382	0.86	0.14	0.75	0.86
18	A"	131	125	0.02	8.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.061	0.000
C2	-0.004	1.272	0.000
N3	0.116	2.458	0.000
C4	-0.004	-0.761	1.243
C5	-0.004	-0.761	-1.243
N6	-0.004	-1.318	2.246
N7	-0.004	-1.318	-2.246
H8	-0.669	3.103	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3330	2.5213	1.4268	1.4268	2.5739	2.5739	3.2327
C2	1.3330		1.1915	2.3830	2.3830	3.4284	3.4284	1.9476
N3	2.5213	1.1915		3.4523	3.4523	4.3949	4.3949	1.0161
C4	1.4268	2.3830	3.4523		2.4865	1.1471	3.5333	4.1128
C5	1.4268	2.3830	3.4523	2.4865		3.5333	1.1471	4.1128
N6	2.5739	3.4284	4.3949	1.1471	3.5333		4.4916	5.0031
N7	2.5739	3.4284	4.3949	3.5333	1.1471	4.4916		5.0031
H8	3.2327	1.9476	1.0161	4.1128	4.1128	5.0031	5.0031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.231	C1	C4	N6	179.692
C1	C5	N7	179.692	C2	C1	C4	119.382
C2	C1	C5	119.382	C2	N3	H8	123.642
C4	C1	C5	121.236

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

using model chemistry: M06-2X/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	0.912
2	C	0.321
3	N	-0.598
4	C	0.248
5	C	0.248
6	N	-0.669
7	N	-0.669
8	H	0.209

	x	y	z	Total
	-1.312	5.363	0.000	5.521
CHELPG
AIM
ESP

	x	y	z
x	5.691	-0.008	0.000
y	-0.008	12.955	0.000
z	0.000	0.000	10.342

<r²>	208.931
(<r²>)^1/2	14.454

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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