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	hartrees
Energy at 0K	-317.071903
Energy at 298.15K
HF Energy	-316.681783
Nuclear repulsion energy	212.478878

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'	3552	3552	141.51	399.19	0.30	0.46
2	A'	2278	2278	5.67	235.13	0.10	0.18
3	A'	2142	2142	541.57	8.80	0.22	0.36
4	A'	1330	1330	2.23	49.17	0.20	0.33
5	A'	841	841	479.60	7.60	0.61	0.76
6	A'	654	654	2.03	17.15	0.07	0.13
7	A'	604	604	11.83	4.40	0.62	0.77
8	A'	587	587	0.65	0.41	0.52	0.69
9	A'	446	446	30.54	1.40	0.32	0.49
10	A'	175	175	6.99	0.27	0.71	0.83
11	A'	135	135	9.14	8.21	0.73	0.84
12	A"	2272	2272	16.24	175.45	0.75	0.86
13	A"	1221	1221	1.02	9.57	0.75	0.86
14	A"	739	739	81.21	0.73	0.75	0.86
15	A"	631	631	3.92	0.68	0.75	0.86
16	A"	411	411	6.80	3.73	0.75	0.86
17	A"	388	388	0.44	0.21	0.75	0.86
18	A"	133	133	0.00	9.58	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	-0.761	1.240
C5	-0.008	-0.761	-1.240
N6	-0.008	-1.329	2.251
N7	-0.008	-1.329	-2.251
H8	-0.638	3.128	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3379	2.5334	1.4252	1.4252	2.5851	2.5851	3.2485
C2	1.3379		1.2000	2.3872	2.3872	3.4456	3.4456	1.9533
N3	2.5334	1.2000		3.4639	3.4639	4.4191	4.4191	1.0143
C4	1.4252	2.3872	3.4639		2.4809	1.1600	3.5379	4.1299
C5	1.4252	2.3872	3.4639	2.4809		3.5379	1.1600	4.1299
N6	2.5851	3.4456	4.4191	1.1600	3.5379		4.5027	5.0333
N7	2.5851	3.4456	4.4191	3.5379	1.1600	4.5027		5.0333
H8	3.2485	1.9533	1.0143	4.1299	4.1299	5.0333	5.0333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.179	C1	C4	N6	179.872
C1	C5	N7	179.872	C2	C1	C4	119.495
C2	C1	C5	119.495	C2	N3	H8	123.591
C4	C1	C5	121.009

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

using model chemistry: B2PLYP/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	0.243
2	C	0.101
3	N	-0.146
4	C	-0.204
5	C	-0.204
6	N	-0.011
7	N	-0.011
8	H	0.231

	x	y	z	Total
	-1.282	5.384	0.000	5.535
CHELPG
AIM
ESP

	x	y	z
x	5.073	0.045	-0.000
y	0.045	12.872	-0.005
z	-0.000	-0.005	9.993

<r²>	210.345
(<r²>)^1/2	14.503

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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