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	hartrees
Energy at 0K	-312.988667
Energy at 298.15K
HF Energy	-312.988667
Nuclear repulsion energy	206.935574

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'	3507	3104	33.73	346.06	0.32	0.49
2	A'	2371	2098	3.53	122.98	0.11	0.20
3	A'	2186	1934	170.42	8.05	0.17	0.28
4	A'	1341	1186	0.62	32.31	0.22	0.36
5	A'	985	872	366.66	22.53	0.67	0.80
6	A'	662	586	0.31	8.31	0.09	0.17
7	A'	613	542	7.34	6.43	0.71	0.83
8	A'	591	523	0.06	0.06	0.56	0.71
9	A'	402	356	13.93	1.65	0.39	0.56
10	A'	176	156	5.62	0.35	0.68	0.81
11	A'	133	118	4.53	5.88	0.72	0.84
12	A"	2358	2087	12.65	109.27	0.75	0.86
13	A"	1217	1077	0.24	6.24	0.75	0.86
14	A"	770	682	71.18	6.18	0.75	0.86
15	A"	616	545	0.05	0.33	0.75	0.86
16	A"	393	348	6.33	2.56	0.75	0.86
17	A"	380	336	0.96	1.19	0.75	0.86
18	A"	129	114	0.01	7.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.043	0.000
C2	-0.022	1.311	0.000
N3	0.213	2.542	0.000
C4	-0.022	-0.773	1.260
C5	-0.022	-0.773	-1.260
N6	-0.022	-1.379	2.296
N7	-0.022	-1.379	-2.296
H8	-0.649	3.177	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3543	2.5963	1.4562	1.4562	2.6563	2.6563	3.2809
C2	1.3543		1.2536	2.4354	2.4354	3.5364	3.5364	1.9686
N3	2.5963	1.2536		3.5546	3.5546	4.5498	4.5498	1.0706
C4	1.4562	2.4354	3.5546		2.5203	1.2001	3.6076	4.1934
C5	1.4562	2.4354	3.5546	2.5203		3.6076	1.2001	4.1934
N6	2.6563	3.5364	4.5498	1.2001	3.6076		4.5926	5.1400
N7	2.6563	3.5364	4.5498	3.6076	1.2001	4.5926		5.1400
H8	3.2809	1.9686	1.0706	4.1934	4.1934	5.1400	5.1400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.192	C1	C4	N6	179.778
C1	C5	N7	179.778	C2	C1	C4	120.075
C2	C1	C5	120.075	C2	N3	H8	115.557
C4	C1	C5	119.850

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

using model chemistry: B3PW91/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	-0.048
2	C	0.183
3	N	-0.230
4	C	0.080
5	C	0.080
6	N	-0.154
7	N	-0.154
8	H	0.245

	x	y	z	Total
	-1.426	4.228	0.000	4.462
CHELPG
AIM
ESP

	x	y	z
x	1.480	-0.138	0.000
y	-0.138	8.928	0.000
z	0.000	0.000	5.770

<r²>	216.874
(<r²>)^1/2	14.727

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

using model chemistry: B3PW91/STO-3G

States and conformations

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