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	hartrees
Energy at 0K	-52.826584
Energy at 298.15K
HF Energy	-52.826584
Nuclear repulsion energy	101.166916

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'	3576	3576	116.19	339.02	0.31	0.48
2	A'	2339	2339	16.66	237.45	0.10	0.19
3	A'	2142	2142	645.99	9.58	0.26	0.41
4	A'	1339	1339	4.48	45.61	0.19	0.33
5	A'	858	858	489.84	9.38	0.73	0.84
6	A'	650	650	2.59	15.82	0.09	0.16
7	A'	595	595	10.97	7.63	0.68	0.81
8	A'	581	581	1.24	0.10	0.59	0.74
9	A'	440	440	35.85	1.27	0.32	0.49
10	A'	170	170	6.65	0.31	0.73	0.84
11	A'	134	134	8.31	9.41	0.73	0.84
12	A"	2332	2332	40.60	179.07	0.75	0.86
13	A"	1227	1227	2.97	9.41	0.75	0.86
14	A"	740	740	98.71	0.76	0.75	0.86
15	A"	629	629	3.27	0.99	0.75	0.86
16	A"	414	414	8.55	6.18	0.75	0.86
17	A"	384	384	0.12	0.40	0.75	0.86
18	A"	133	133	0.01	10.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.060	0.000
C2	-0.008	1.285	0.000
N3	0.138	2.484	0.000
C4	-0.008	-0.768	1.254
C5	-0.008	-0.768	-1.254
N6	-0.008	-1.332	2.268
N7	-0.008	-1.332	-2.268
H8	-0.664	3.114	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3454	2.5483	1.4403	1.4403	2.6003	2.6003	3.2414
C2	1.3454		1.2076	2.4061	2.4061	3.4631	3.4631	1.9430
N3	2.5483	1.2076		3.4887	3.4887	4.4414	4.4414	1.0197
C4	1.4403	2.4061	3.4887		2.5085	1.1601	3.5673	4.1323
C5	1.4403	2.4061	3.4887	2.5085		3.5673	1.1601	4.1323
N6	2.6003	3.4631	4.4414	1.1601	3.5673		4.5364	5.0340
N7	2.6003	3.4631	4.4414	3.5673	1.1601	4.5364		5.0340
H8	3.2414	1.9430	1.0197	4.1323	4.1323	5.0340	5.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.071	C1	C4	N6	179.623
C1	C5	N7	179.623	C2	C1	C4	119.444
C2	C1	C5	119.444	C2	N3	H8	121.241
C4	C1	C5	121.112

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

using model chemistry: wB97X-D/CEP-121G*

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	0.107
2	C	-0.020
3	N	-0.142
4	C	-0.189
5	C	-0.189
6	N	0.025
7	N	0.025
8	H	0.383

	x	y	z	Total
	-1.496	5.331	0.000	5.537
CHELPG
AIM
ESP

	x	y	z
x	4.256	0.043	0.000
y	0.043	12.190	0.000
z	0.000	0.000	9.451

<r²>	160.071
(<r²>)^1/2	12.652

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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