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	hartrees
Energy at 0K	-444.547188
Energy at 298.15K	-444.546055
HF Energy	-444.547188
Nuclear repulsion energy	373.331171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2231	2211	0.00
2	A_g	1500	1486	0.00
3	A_g	619	614	0.00
4	A_g	540	535	0.00
5	A_g	128	127	0.00
6	A_u	577	571	0.00
7	A_u	79	79	0.00
8	B_1g	489	485	0.00
9	B_1u	2258	2238	11.44
10	B_1u	972	963	8.70
11	B_1u	623	617	0.34
12	B_1u	165	163	6.63
13	B_2g	898	890	0.00
14	B_2g	302	299	0.00
15	B_2u	2237	2216	44.78
16	B_2u	1141	1130	20.18
17	B_2u	482	477	0.57
18	B_2u	107	106	2.40
19	B_3g	2229	2208	0.00
20	B_3g	1268	1257	0.00
21	B_3g	558	552	0.00
22	B_3g	290	287	0.00
23	B_3u	717	711	1.01
24	B_3u	160	158	14.38

Atom	y (Å)	z (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.217	1.437
C4	-1.217	1.437
C5	1.217	-1.437
C6	-1.217	-1.437
N7	2.201	2.076
N8	-2.201	2.076
N9	2.201	-2.076
N10	-2.201	-2.076

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3708	1.4302	1.4302	2.4466	2.4466	2.6036	2.6036	3.5315	3.5315
C2	1.3708		2.4466	2.4466	1.4302	1.4302	3.5315	3.5315	2.6036	2.6036
C3	1.4302	2.4466		2.4335	2.8743	3.7661	1.1735	3.4769	3.6487	4.9015
C4	1.4302	2.4466	2.4335		3.7661	2.8743	3.4769	1.1735	4.9015	3.6487
C5	2.4466	1.4302	2.8743	3.7661		2.4335	3.6487	4.9015	1.1735	3.4769
C6	2.4466	1.4302	3.7661	2.8743	2.4335		4.9015	3.6487	3.4769	1.1735
N7	2.6036	3.5315	1.1735	3.4769	3.6487	4.9015		4.4019	4.1526	6.0515
N8	2.6036	3.5315	3.4769	1.1735	4.9015	3.6487	4.4019		6.0515	4.1526
N9	3.5315	2.6036	3.6487	4.9015	1.1735	3.4769	4.1526	6.0515		4.4019
N10	3.5315	2.6036	4.9015	3.6487	3.4769	1.1735	6.0515	4.1526	4.4019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.708	C1	C2	C6	121.708
C1	C3	N7	178.707	C1	C4	N8	178.707
C2	C1	C3	121.708	C2	C1	C4	121.708
C2	C5	N9	178.707	C2	C6	N10	178.707
C3	C1	C4	116.584	C5	C2	C6	116.584

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/3-21G

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	0.115
2	C	0.115
3	C	0.367
4	C	0.367
5	C	0.367
6	C	0.367
7	N	-0.424
8	N	-0.424
9	N	-0.424
10	N	-0.424

<r²>	385.268
(<r²>)^1/2	19.628

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)