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	hartrees
Energy at 0K	-316.845434
Energy at 298.15K
HF Energy	-316.845434
Nuclear repulsion energy	210.217596

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'	3394	3375	65.76	592.07	0.31	0.48
2	A'	2262	2249	4.42	212.48	0.12	0.21
3	A'	2113	2100	419.41	7.21	0.30	0.46
4	A'	1300	1293	6.63	35.84	0.21	0.35
5	A'	861	856	382.36	9.85	0.69	0.82
6	A'	648	644	2.06	17.16	0.10	0.18
7	A'	583	580	6.33	4.00	0.69	0.82
8	A'	566	563	0.65	0.37	0.53	0.70
9	A'	415	412	22.33	1.24	0.32	0.48
10	A'	168	167	4.79	0.26	0.68	0.81
11	A'	129	128	6.48	8.81	0.73	0.84
12	A"	2250	2237	18.58	173.85	0.75	0.86
13	A"	1200	1193	1.26	5.18	0.75	0.86
14	A"	701	697	74.20	2.53	0.75	0.86
15	A"	602	598	2.49	0.28	0.75	0.86
16	A"	402	400	7.61	3.89	0.75	0.86
17	A"	373	371	0.17	0.33	0.75	0.86
18	A"	125	124	0.03	10.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.294	0.000
N3	0.153	2.500	0.000
C4	-0.011	-0.765	1.247
C5	-0.011	-0.765	-1.247
N6	-0.011	-1.347	2.271
N7	-0.011	-1.347	-2.271
H8	-0.657	3.142	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3548	2.5668	1.4324	1.4324	2.6099	2.6099	3.2680
C2	1.3548		1.2178	2.4074	2.4074	3.4829	3.4829	1.9584
N3	2.5668	1.2178		3.4997	3.4997	4.4706	4.4706	1.0339
C4	1.4324	2.4074	3.4997		2.4947	1.1774	3.5663	4.1525
C5	1.4324	2.4074	3.4997	2.4947		3.5663	1.1774	4.1525
N6	2.6099	3.4829	4.4706	1.1774	3.5663		4.5424	5.0723
N7	2.6099	3.4829	4.4706	3.5663	1.1774	4.5424		5.0723
H8	3.2680	1.9584	1.0339	4.1525	4.1525	5.0723	5.0723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.255	C1	C4	N6	179.856
C1	C5	N7	179.856	C2	C1	C4	119.448
C2	C1	C5	119.448	C2	N3	H8	120.633
C4	C1	C5	121.103

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.036
2	C	0.171
3	N	-0.094
4	C	-0.014
5	C	-0.014
6	N	-0.087
7	N	-0.087
8	H	0.161

	x	y	z	Total
	-1.271	5.060	0.000	5.218
CHELPG
AIM
ESP

	x	y	z
x	3.861	-0.071	0.000
y	-0.071	12.280	0.000
z	0.000	0.000	9.513

<r²>	212.998
(<r²>)^1/2	14.594

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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