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	hartrees
Energy at 0K	-317.059695
Energy at 298.15K
HF Energy	-317.059695
Nuclear repulsion energy	211.723074

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'	3450	3401	70.39	533.62	0.32	0.48
2	A'	2270	2237	3.76	229.48	0.12	0.21
3	A'	2113	2083	462.98	8.01	0.33	0.50
4	A'	1297	1278	5.11	39.74	0.20	0.34
5	A'	858	846	423.05	8.50	0.74	0.85
6	A'	643	634	1.66	16.69	0.10	0.18
7	A'	596	587	7.68	4.79	0.68	0.81
8	A'	577	569	0.47	0.16	0.61	0.76
9	A'	424	418	22.66	1.12	0.30	0.47
10	A'	170	168	5.88	0.18	0.66	0.80
11	A'	131	129	7.67	9.62	0.73	0.84
12	A"	2256	2223	20.28	186.23	0.75	0.86
13	A"	1190	1173	0.99	6.37	0.75	0.86
14	A"	713	703	83.35	1.50	0.75	0.86
15	A"	615	606	2.64	0.56	0.75	0.86
16	A"	407	401	8.18	5.19	0.75	0.86
17	A"	378	373	0.29	0.38	0.75	0.86
18	A"	127	125	0.00	10.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.060	0.000
C2	-0.010	1.286	0.000
N3	0.145	2.482	0.000
C4	-0.010	-0.762	1.242
C5	-0.010	-0.762	-1.242
N6	-0.010	-1.337	2.255
N7	-0.010	-1.337	-2.255
H8	-0.641	3.134	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3458	2.5470	1.4266	1.4266	2.5919	2.5919	3.2557
C2	1.3458		1.2064	2.3952	2.3952	3.4594	3.4594	1.9529
N3	2.5470	1.2064		3.4776	3.4776	4.4383	4.4383	1.0213
C4	1.4266	2.3952	3.4776		2.4833	1.1653	3.5439	4.1378
C5	1.4266	2.3952	3.4776	2.4833		3.5439	1.1653	4.1378
N6	2.5919	3.4594	4.4383	1.1653	3.5439		4.5107	5.0474
N7	2.5919	3.4594	4.4383	3.5439	1.1653	4.5107		5.0474
H8	3.2557	1.9529	1.0213	4.1378	4.1378	5.0474	5.0474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.607	C1	C4	N6	179.943
C1	C5	N7	179.943	C2	C1	C4	119.498
C2	C1	C5	119.498	C2	N3	H8	122.253
C4	C1	C5	121.004

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

using model chemistry: B97D3/6-311G**

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	0.024
2	C	0.308
3	N	-0.345
4	C	0.103
5	C	0.103
6	N	-0.222
7	N	-0.222
8	H	0.251

	x	y	z	Total
	-1.325	5.211	0.000	5.377
CHELPG
AIM
ESP

<r²>	210.970
(<r²>)^1/2	14.525

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

using model chemistry: B97D3/6-311G**

States and conformations

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