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	hartrees
Energy at 0K	-52.788313
Energy at 298.15K
HF Energy	-52.788313
Nuclear repulsion energy	99.875969

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'	3500	3380	83.17	419.60	0.32	0.48
2	A'	2340	2260	13.23	254.67	0.10	0.19
3	A'	2136	2063	559.01	8.11	0.38	0.55
4	A'	1330	1285	9.90	46.01	0.20	0.33
5	A'	880	850	428.64	13.27	0.69	0.82
6	A'	652	630	2.64	16.30	0.10	0.18
7	A'	567	548	1.07	0.33	0.52	0.68
8	A'	553	534	5.23	8.96	0.68	0.81
9	A'	418	404	21.74	1.77	0.23	0.37
10	A'	152	147	5.26	0.52	0.74	0.85
11	A'	129	124	7.07	9.45	0.73	0.84
12	A"	2330	2250	33.90	194.68	0.75	0.86
13	A"	1222	1180	5.42	10.03	0.75	0.86
14	A"	715	690	91.72	1.62	0.75	0.86
15	A"	608	587	2.20	0.44	0.75	0.86
16	A"	403	389	8.36	4.57	0.75	0.86
17	A"	370	358	0.02	0.36	0.75	0.86
18	A"	126	122	0.00	10.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.061	0.000
C2	-0.012	1.306	0.000
N3	0.157	2.519	0.000
C4	-0.012	-0.775	1.264
C5	-0.012	-0.775	-1.264
N6	-0.012	-1.354	2.293
N7	-0.012	-1.354	-2.293
H8	-0.657	3.149	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3671	2.5858	1.4513	1.4513	2.6322	2.6322	3.2745
C2	1.3671		1.2248	2.4343	2.4343	3.5115	3.5115	1.9529
N3	2.5858	1.2248		3.5318	3.5318	4.5037	4.5037	1.0289
C4	1.4513	2.4343	3.5318		2.5276	1.1810	3.6038	4.1724
C5	1.4513	2.4343	3.5318	2.5276		3.6038	1.1810	4.1724
N6	2.6322	3.5115	4.5037	1.1810	3.6038		4.5865	5.0939
N7	2.6322	3.5115	4.5037	3.6038	1.1810	4.5865		5.0939
H8	3.2745	1.9529	1.0289	4.1724	4.1724	5.0939	5.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.111	C1	C4	N6	179.902
C1	C5	N7	179.902	C2	C1	C4	119.444
C2	C1	C5	119.444	C2	N3	H8	119.868
C4	C1	C5	121.111

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

using model chemistry: B3LYP/CEP-31G*

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	0.002
2	C	-0.292
3	N	0.155
4	C	-0.522
5	C	-0.522
6	N	0.411
7	N	0.411
8	H	0.357

	x	y	z	Total
	-1.451	5.188	0.000	5.387
CHELPG
AIM
ESP

	x	y	z
x	4.040	0.021	0.000
y	0.021	12.718	0.000
z	0.000	0.000	9.799

<r²>	163.542
(<r²>)^1/2	12.788

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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