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	hartrees
Energy at 0K	-317.060028
Energy at 298.15K
HF Energy	-316.667174
Nuclear repulsion energy	212.536458

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'	3555	3555	146.47	384.07	0.29	0.45
2	A'	2275	2275	6.19	271.40	0.09	0.16
3	A'	2140	2140	558.59	9.21	0.24	0.39
4	A'	1328	1328	2.02	49.87	0.19	0.32
5	A'	834	834	476.51	10.09	0.40	0.58
6	A'	653	653	2.10	19.34	0.06	0.11
7	A'	597	597	11.89	3.81	0.58	0.74
8	A'	584	584	0.56	0.65	0.56	0.72
9	A'	446	446	30.27	1.56	0.26	0.41
10	A'	173	173	7.15	0.29	0.68	0.81
11	A'	135	135	9.54	7.61	0.72	0.84
12	A"	2269	2269	18.66	185.60	0.75	0.86
13	A"	1218	1218	0.98	10.93	0.75	0.86
14	A"	739	739	79.03	0.71	0.75	0.86
15	A"	629	629	3.94	0.59	0.75	0.86
16	A"	409	409	6.59	2.62	0.75	0.86
17	A"	385	385	0.50	0.15	0.75	0.86
18	A"	133	133	0.01	8.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.059	0.000
C2	-0.008	1.279	0.000
N3	0.135	2.470	0.000
C4	-0.008	-0.760	1.240
C5	-0.008	-0.760	-1.240
N6	-0.008	-1.330	2.250
N7	-0.008	-1.330	-2.250
H8	-0.633	3.132	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3373	2.5325	1.4246	1.4246	2.5843	2.5843	3.2518
C2	1.3373		1.1997	2.3863	2.3863	3.4447	3.4447	1.9565
N3	2.5325	1.1997		3.4628	3.4628	4.4180	4.4180	1.0150
C4	1.4246	2.3863	3.4628		2.4797	1.1597	3.5362	4.1330
C5	1.4246	2.3863	3.4628	2.4797		3.5362	1.1597	4.1330
N6	2.5843	3.4447	4.4180	1.1597	3.5362		4.5005	5.0363
N7	2.5843	3.4447	4.4180	3.5362	1.1597	4.5005		5.0363
H8	3.2518	1.9565	1.0150	4.1330	4.1330	5.0363	5.0363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.125	C1	C4	N6	179.891
C1	C5	N7	179.891	C2	C1	C4	119.506
C2	C1	C5	119.506	C2	N3	H8	123.894
C4	C1	C5	120.989

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

using model chemistry: B2PLYP/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	0.951
2	C	0.605
3	N	-0.957
4	C	0.579
5	C	0.579
6	N	-1.002
7	N	-1.002
8	H	0.248

	x	y	z	Total
	-1.257	5.393	0.000	5.537
CHELPG
AIM
ESP

	x	y	z
x	5.717	0.071	-0.000
y	0.071	13.402	-0.005
z	-0.000	-0.005	10.511

<r²>	210.366
(<r²>)^1/2	14.504

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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