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	hartrees
Energy at 0K	-317.199409
Energy at 298.15K
HF Energy	-317.199409
Nuclear repulsion energy	213.554240

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'	3579	3579	152.39	363.46	0.29	0.45
2	A'	2376	2376	9.56	281.04	0.09	0.16
3	A'	2186	2186	629.82	8.78	0.37	0.54
4	A'	1354	1354	1.50	43.29	0.17	0.30
5	A'	825	825	448.51	7.11	0.47	0.64
6	A'	664	664	2.83	18.55	0.06	0.11
7	A'	614	614	15.42	3.35	0.59	0.74
8	A'	596	596	0.48	0.51	0.58	0.73
9	A'	455	455	34.47	1.28	0.27	0.43
10	A'	176	176	7.48	0.20	0.66	0.80
11	A'	137	137	9.77	7.72	0.72	0.84
12	A"	2365	2365	34.87	187.68	0.75	0.86
13	A"	1240	1240	0.93	10.77	0.75	0.86
14	A"	741	741	78.59	0.55	0.75	0.86
15	A"	637	637	4.93	0.75	0.75	0.86
16	A"	425	425	7.52	2.67	0.75	0.86
17	A"	399	399	0.68	0.17	0.75	0.86
18	A"	134	134	0.00	8.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.273	0.000
N3	0.125	2.458	0.000
C4	-0.006	-0.759	1.237
C5	-0.006	-0.759	-1.237
N6	-0.006	-1.321	2.240
N7	-0.006	-1.321	-2.240
H8	-0.647	3.115	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3342	2.5223	1.4205	1.4205	2.5706	2.5706	3.2400
C2	1.3342		1.1919	2.3791	2.3791	3.4280	3.4280	1.9502
N3	2.5223	1.1919		3.4490	3.4490	4.3954	4.3954	1.0136
C4	1.4205	2.3791	3.4490		2.4746	1.1501	3.5230	4.1168
C5	1.4205	2.3791	3.4490	2.4746		3.5230	1.1501	4.1168
N6	2.5706	3.4280	4.3954	1.1501	3.5230		4.4809	5.0111
N7	2.5706	3.4280	4.3954	3.5230	1.1501	4.4809		5.0111
H8	3.2400	1.9502	1.0136	4.1168	4.1168	5.0111	5.0111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.709	C1	C4	N6	179.858
C1	C5	N7	179.858	C2	C1	C4	119.423
C2	C1	C5	119.423	C2	N3	H8	124.110
C4	C1	C5	121.155

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

using model chemistry: mPW1PW91/6-311+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	0.971
2	C	0.743
3	N	-1.069
4	C	0.712
5	C	0.712
6	N	-1.146
7	N	-1.146
8	H	0.223

	x	y	z	Total
	-1.271	5.399	0.000	5.546
CHELPG
AIM
ESP

	x	y	z
x	5.646	0.028	0.000
y	0.028	13.118	0.000
z	0.000	0.000	10.524

<r²>	208.427
(<r²>)^1/2	14.437

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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