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	hartrees
Energy at 0K	-312.660541
Energy at 298.15K
HF Energy	-312.469863
Nuclear repulsion energy	205.803547

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'	3537	3537	24.76	327.08	0.33	0.49
2	A'	2260	2260	2.63	99.24	0.11	0.20
3	A'	2153	2153	150.14	9.56	0.20	0.33
4	A'	1322	1322	1.44	34.21	0.25	0.40
5	A'	1000	1000	375.04	28.09	0.63	0.77
6	A'	649	649	0.66	7.35	0.08	0.15
7	A'	594	594	7.07	7.37	0.70	0.82
8	A'	583	583	0.20	0.04	0.69	0.82
9	A'	400	400	15.60	2.08	0.39	0.57
10	A'	172	172	5.57	0.48	0.70	0.83
11	A'	132	132	4.64	5.37	0.72	0.84
12	A"	2256	2256	20.28	82.84	0.75	0.86
13	A"	1199	1199	0.23	4.65	0.75	0.86
14	A"	784	784	67.51	6.29	0.75	0.86
15	A"	613	613	0.07	0.27	0.75	0.86
16	A"	384	384	4.89	2.30	0.75	0.86
17	A"	371	371	1.10	1.43	0.75	0.86
18	A"	129	129	0.03	7.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	-0.039	0.000
C2	-0.024	1.316	0.000
N3	0.222	2.552	0.000
C4	-0.024	-0.776	1.267
C5	-0.024	-0.776	-1.267
N6	-0.024	-1.386	2.312
N7	-0.024	-1.386	-2.312
H8	-0.640	3.187	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3541	2.6025	1.4662	1.4662	2.6759	2.6759	3.2836
C2	1.3541		1.2609	2.4456	2.4456	3.5556	3.5556	1.9699
N3	2.6025	1.2609		3.5700	3.5700	4.5732	4.5732	1.0699
C4	1.4662	2.4456	3.5700		2.5343	1.2097	3.6307	4.2060
C5	1.4662	2.4456	3.5700	2.5343		3.6307	1.2097	4.2060
N6	2.6759	3.5556	4.5732	1.2097	3.6307		4.6241	5.1607
N7	2.6759	3.5556	4.5732	3.6307	1.2097	4.6241		5.1607
H8	3.2836	1.9699	1.0699	4.2060	4.2060	5.1607	5.1607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	168.759	C1	C4	N6	179.947
C1	C5	N7	179.947	C2	C1	C4	120.205
C2	C1	C5	120.205	C2	N3	H8	115.135
C4	C1	C5	119.590

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

using model chemistry: B2PLYP/STO-3G

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	-0.040
2	C	0.178
3	N	-0.221
4	C	0.075
5	C	0.075
6	N	-0.150
7	N	-0.150
8	H	0.234

	x	y	z	Total
	-1.403	4.156	0.000	4.386
CHELPG
AIM
ESP

	x	y	z
x	1.497	-0.099	-0.000
y	-0.099	8.837	-0.001
z	-0.000	-0.001	5.439

<r²>	219.045
(<r²>)^1/2	14.800

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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