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	hartrees
Energy at 0K	-316.928612
Energy at 298.15K
HF Energy	-316.928612
Nuclear repulsion energy	211.742234

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'	3442	3414	94.32	487.60	0.30	0.46
2	A'	2257	2239	3.84	300.60	0.09	0.17
3	A'	2107	2090	495.74	8.94	0.35	0.52
4	A'	1295	1284	3.18	40.47	0.18	0.30
5	A'	826	820	420.00	8.54	0.41	0.58
6	A'	644	639	1.97	22.01	0.06	0.11
7	A'	579	574	6.20	2.41	0.60	0.75
8	A'	569	564	0.49	0.80	0.64	0.78
9	A'	426	422	22.54	1.22	0.23	0.38
10	A'	170	168	6.45	0.17	0.60	0.75
11	A'	130	129	8.58	8.54	0.72	0.84
12	A"	2243	2224	25.35	206.78	0.75	0.86
13	A"	1189	1179	0.49	9.11	0.75	0.86
14	A"	708	703	74.21	1.06	0.75	0.86
15	A"	607	602	3.69	0.30	0.75	0.86
16	A"	399	396	7.19	2.28	0.75	0.86
17	A"	375	372	0.41	0.26	0.75	0.86
18	A"	126	125	0.01	9.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.285	0.000
N3	0.147	2.480	0.000
C4	-0.011	-0.762	1.241
C5	-0.011	-0.762	-1.241
N6	-0.011	-1.337	2.256
N7	-0.011	-1.337	-2.256
H8	-0.624	3.154	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3458	2.5459	1.4255	1.4255	2.5913	2.5913	3.2733
C2	1.3458		1.2056	2.3937	2.3937	3.4582	3.4582	1.9675
N3	2.5459	1.2056		3.4751	3.4751	4.4361	4.4361	1.0242
C4	1.4255	2.3937	3.4751		2.4825	1.1658	3.5437	4.1538
C5	1.4255	2.3937	3.4751	2.4825		3.5437	1.1658	4.1538
N6	2.5913	3.4582	4.4361	1.1658	3.5437		4.5112	5.0628
N7	2.5913	3.4582	4.4361	3.5437	1.1658	4.5112		5.0628
H8	3.2733	1.9675	1.0242	4.1538	4.1538	5.0628	5.0628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.474	C1	C4	N6	179.929
C1	C5	N7	179.929	C2	C1	C4	119.455
C2	C1	C5	119.455	C2	N3	H8	123.652
C4	C1	C5	121.090

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

using model chemistry: PBEPBE/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	0.877
2	C	0.633
3	N	-0.951
4	C	0.627
5	C	0.627
6	N	-1.020
7	N	-1.020
8	H	0.226

	x	y	z	Total
	-1.203	5.314	0.000	5.449
CHELPG
AIM
ESP

	x	y	z
x	5.867	0.056	0.000
y	0.056	13.908	0.000
z	0.000	0.000	11.310

<r²>	211.423
(<r²>)^1/2	14.540

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

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

States and conformations

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