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	hartrees
Energy at 0K	-446.850127
Energy at 298.15K	-446.848609
HF Energy	-446.850127
Nuclear repulsion energy	374.879987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2333	2230	0.00
2	A_g	1622	1551	0.00
3	A_g	622	595	0.00
4	A_g	552	527	0.00
5	A_g	121	116	0.00
6	A_u	481	459	0.00
7	A_u	77	74	0.00
8	B_1g	388	371	0.00
9	B_1u	2357	2253	1.37
10	B_1u	1002	958	13.56
11	B_1u	611	584	0.28
12	B_1u	152	146	9.87
13	B_2g	818	781	0.00
14	B_2g	263	251	0.00
15	B_2u	2343	2239	25.56
16	B_2u	1198	1145	36.87
17	B_2u	448	428	0.59
18	B_2u	107	102	2.86
19	B_3g	2337	2234	0.00
20	B_3g	1335	1276	0.00
21	B_3g	538	514	0.00
22	B_3g	260	249	0.00
23	B_3u	628	600	0.00
24	B_3u	156	149	22.31

Atom	y (Å)	z (Å)
C1	0.000	0.682
C2	0.000	-0.682
C3	1.214	1.433
C4	-1.214	1.433
C5	1.214	-1.433
C6	-1.214	-1.433
N7	2.203	2.054
N8	-2.203	2.054
N9	2.203	-2.054
N10	-2.203	-2.054

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3641	1.4278	1.4278	2.4389	2.4389	2.5955	2.5955	3.5127	3.5127
C2	1.3641		2.4389	2.4389	1.4278	1.4278	3.5127	3.5127	2.5955	2.5955
C3	1.4278	2.4389		2.4287	2.8661	3.7568	1.1676	3.4737	3.6243	4.8825
C4	1.4278	2.4389	2.4287		3.7568	2.8661	3.4737	1.1676	4.8825	3.6243
C5	2.4389	1.4278	2.8661	3.7568		2.4287	3.6243	4.8825	1.1676	3.4737
C6	2.4389	1.4278	3.7568	2.8661	2.4287		4.8825	3.6243	3.4737	1.1676
N7	2.5955	3.5127	1.1676	3.4737	3.6243	4.8825		4.4068	4.1074	6.0242
N8	2.5955	3.5127	3.4737	1.1676	4.8825	3.6243	4.4068		6.0242	4.1074
N9	3.5127	2.5955	3.6243	4.8825	1.1676	3.4737	4.1074	6.0242		4.4068
N10	3.5127	2.5955	4.8825	3.6243	3.4737	1.1676	6.0242	4.1074	4.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.734	C1	C2	C6	121.734
C1	C3	N7	179.625	C1	C4	N8	179.625
C2	C1	C3	121.734	C2	C1	C4	121.734
C2	C5	N9	179.625	C2	C6	N10	179.625
C3	C1	C4	116.531	C5	C2	C6	116.531

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31G

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	0.208
2	C	0.208
3	C	0.092
4	C	0.092
5	C	0.092
6	C	0.092
7	N	-0.196
8	N	-0.196
9	N	-0.196
10	N	-0.196

<r²>	383.323
(<r²>)^1/2	19.579

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)