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	hartrees
Energy at 0K	-317.297778
Energy at 298.15K
HF Energy	-317.297778
Nuclear repulsion energy	213.066877

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'	3527	3527	133.83	408.32	0.30	0.46
2	A'	2345	2345	8.09	288.27	0.09	0.16
3	A'	2152	2152	606.76	9.47	0.33	0.50
4	A'	1333	1333	2.13	45.41	0.18	0.30
5	A'	837	837	453.58	7.99	0.45	0.62
6	A'	655	655	2.40	18.64	0.06	0.11
7	A'	610	610	12.16	3.48	0.60	0.75
8	A'	591	591	0.32	0.51	0.61	0.76
9	A'	447	447	28.89	1.29	0.26	0.42
10	A'	177	177	7.73	0.20	0.65	0.79
11	A'	137	137	9.75	7.91	0.72	0.84
12	A"	2332	2332	33.63	195.34	0.75	0.86
13	A"	1215	1215	1.19	11.50	0.75	0.86
14	A"	738	738	78.03	0.70	0.75	0.86
15	A"	633	633	4.46	0.75	0.75	0.86
16	A"	417	417	7.17	2.70	0.75	0.86
17	A"	392	392	0.64	0.15	0.75	0.86
18	A"	135	135	0.01	8.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.058	0.000
C2	-0.007	1.278	0.000
N3	0.129	2.466	0.000
C4	-0.007	-0.761	1.239
C5	-0.007	-0.761	-1.239
N6	-0.007	-1.327	2.242
N7	-0.007	-1.327	-2.242
H8	-0.641	3.128	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3367	2.5277	1.4246	1.4246	2.5765	2.5765	3.2493
C2	1.3367		1.1950	2.3862	2.3862	3.4376	3.4376	1.9558
N3	2.5277	1.1950		3.4589	3.4589	4.4082	4.4082	1.0161
C4	1.4246	2.3862	3.4589		2.4787	1.1519	3.5276	4.1309
C5	1.4246	2.3862	3.4589	2.4787		3.5276	1.1519	4.1309
N6	2.5765	3.4376	4.4082	1.1519	3.5276		4.4849	5.0282
N7	2.5765	3.4376	4.4082	3.5276	1.1519	4.4849		5.0282
H8	3.2493	1.9558	1.0161	4.1309	4.1309	5.0282	5.0282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.477	C1	C4	N6	179.906
C1	C5	N7	179.906	C2	C1	C4	119.542
C2	C1	C5	119.542	C2	N3	H8	124.188
C4	C1	C5	120.916

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.989
2	C	0.594
3	N	-0.963
4	C	0.570
5	C	0.570
6	N	-1.007
7	N	-1.007
8	H	0.253

	x	y	z	Total
	-1.263	5.377	0.000	5.523
CHELPG
AIM
ESP

	x	y	z
x	5.711	0.030	0.000
y	0.030	13.373	0.000
z	0.000	0.000	10.671

<r²>	209.576
(<r²>)^1/2	14.477

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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