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	hartrees
Energy at 0K	-316.986568
Energy at 298.15K
HF Energy	-316.986568
Nuclear repulsion energy	210.526685

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'	3722	3722	270.93	317.12	0.31	0.47
2	A'	2318	2318	15.43	239.85	0.10	0.17
3	A'	2210	2210	702.93	14.58	0.43	0.60
4	A'	1351	1351	1.40	49.69	0.23	0.37
5	A'	664	664	44.66	20.61	0.45	0.62
6	A'	658	658	5.26	13.89	0.18	0.30
7	A'	608	608	35.66	0.74	0.48	0.65
8	A'	590	590	576.05	8.23	0.40	0.57
9	A'	454	454	77.43	1.12	0.74	0.85
10	A'	183	183	3.40	0.36	0.75	0.86
11	A'	141	141	6.10	11.35	0.73	0.85
12	A"	2316	2316	47.16	202.87	0.75	0.86
13	A"	1246	1246	2.71	7.66	0.75	0.86
14	A"	779	779	134.82	0.29	0.75	0.86
15	A"	642	642	6.05	1.20	0.75	0.86
16	A"	439	439	7.93	7.56	0.75	0.86
17	A"	406	406	0.50	0.32	0.75	0.86
18	A"	136	136	0.38	12.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.058	0.000
C2	-0.009	1.293	0.000
N3	0.122	2.492	0.000
C4	-0.009	-0.767	1.244
C5	-0.009	-0.767	-1.244
N6	-0.009	-1.352	2.265
N7	-0.009	-1.352	-2.265
H8	-0.500	3.289	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3513	2.5530	1.4319	1.4319	2.6090	2.6090	3.3833
C2	1.3513		1.2056	2.4068	2.4068	3.4829	3.4829	2.0557
N3	2.5530	1.2056		3.4906	3.4906	4.4637	4.4637	1.0121
C4	1.4319	2.4068	3.4906		2.4880	1.1771	3.5577	4.2713
C5	1.4319	2.4068	3.4906	2.4880		3.5577	1.1771	4.2713
N6	2.6090	3.4829	4.4637	1.1771	3.5577		4.5306	5.1883
N7	2.6090	3.4829	4.4637	3.5577	1.1771	4.5306		5.1883
H8	3.3833	2.0557	1.0121	4.2713	4.2713	5.1883	5.1883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.719	C1	C4	N6	179.869
C1	C5	N7	179.869	C2	C1	C4	119.683
C2	C1	C5	119.683	C2	N3	H8	135.751
C4	C1	C5	120.634

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

using model chemistry: wB97X-D/LANL2DZ

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	0.155
2	C	0.112
3	N	-0.258
4	C	-0.178
5	C	-0.178
6	N	-0.010
7	N	-0.010
8	H	0.366

	x	y	z	Total
	-1.443	6.229	0.000	6.394
CHELPG
AIM
ESP

	x	y	z
x	3.506	0.234	0.000
y	0.234	12.301	0.000
z	0.000	0.000	9.051

<r²>	213.728
(<r²>)^1/2	14.619

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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