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	hartrees
Energy at 0K	-317.312027
Energy at 298.15K
HF Energy	-317.312027
Nuclear repulsion energy	212.993500

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'	3526	3526	129.23	428.14	0.30	0.47
2	A'	2347	2347	7.70	252.20	0.10	0.19
3	A'	2154	2154	592.40	8.88	0.30	0.47
4	A'	1334	1334	2.44	45.15	0.18	0.31
5	A'	843	843	457.76	6.06	0.67	0.81
6	A'	656	656	2.42	16.65	0.07	0.13
7	A'	617	617	12.07	4.00	0.63	0.78
8	A'	594	594	0.39	0.31	0.59	0.74
9	A'	448	448	28.96	1.15	0.34	0.50
10	A'	178	178	7.56	0.19	0.68	0.81
11	A'	137	137	9.37	8.53	0.73	0.84
12	A"	2334	2334	31.09	186.58	0.75	0.86
13	A"	1218	1218	1.27	10.09	0.75	0.86
14	A"	738	738	80.23	0.72	0.75	0.86
15	A"	635	635	4.52	0.86	0.75	0.86
16	A"	420	420	7.42	3.80	0.75	0.86
17	A"	395	395	0.59	0.21	0.75	0.86
18	A"	135	135	0.01	9.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.059	0.000
C2	-0.007	1.279	0.000
N3	0.128	2.466	0.000
C4	-0.007	-0.761	1.240
C5	-0.007	-0.761	-1.240
N6	-0.007	-1.327	2.244
N7	-0.007	-1.327	-2.244
H8	-0.644	3.126	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3375	2.5287	1.4252	1.4252	2.5775	2.5775	3.2477
C2	1.3375		1.1952	2.3873	2.3873	3.4388	3.4388	1.9540
N3	2.5287	1.1952		3.4602	3.4602	4.4095	4.4095	1.0156
C4	1.4252	2.3873	3.4602		2.4801	1.1522	3.5295	4.1295
C5	1.4252	2.3873	3.4602	2.4801		3.5295	1.1522	4.1295
N6	2.5775	3.4388	4.4095	1.1522	3.5295		4.4875	5.0268
N7	2.5775	3.4388	4.4095	3.5295	1.1522	4.4875		5.0268
H8	3.2477	1.9540	1.0156	4.1295	4.1295	5.0268	5.0268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.532	C1	C4	N6	179.885
C1	C5	N7	179.885	C2	C1	C4	119.532
C2	C1	C5	119.532	C2	N3	H8	124.015
C4	C1	C5	120.937

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.184
2	C	0.086
3	N	-0.101
4	C	-0.233
5	C	-0.233
6	N	0.037
7	N	0.037
8	H	0.222

	x	y	z	Total
	-1.288	5.379	0.000	5.531
CHELPG
AIM
ESP

	x	y	z
x	5.069	0.004	0.000
y	0.004	12.856	0.000
z	0.000	0.000	10.161

<r²>	209.593
(<r²>)^1/2	14.477

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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