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	hartrees
Energy at 0K	-71.327827
Energy at 298.15K	-71.326900
HF Energy	-71.327827
Nuclear repulsion energy	175.178484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2498	2280	0.00
2	A_g	1783	1627	0.00
3	A_g	664	606	0.00
4	A_g	573	523	0.00
5	A_g	140	128	0.00
6	A_u	535	489	0.00
7	A_u	89	81	0.00
8	B_1g	438	400	0.00
9	B_1u	2510	2291	6.61
10	B_1u	1036	945	26.50
11	B_1u	658	600	1.04
12	B_1u	172	157	12.19
13	B_2g	894	816	0.00
14	B_2g	307	280	0.00
15	B_2u	2511	2292	6.84
16	B_2u	1226	1119	80.75
17	B_2u	512	467	0.09
18	B_2u	122	112	3.87
19	B_3g	2507	2288	0.00
20	B_3g	1386	1265	0.00
21	B_3g	577	526	0.00
22	B_3g	300	274	0.00
23	B_3u	682	622	0.69
24	B_3u	175	159	28.26

Atom	y (Å)	z (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.228	1.442
C4	-1.228	1.442
C5	1.228	-1.442
C6	-1.228	-1.442
N7	2.204	2.055
N8	-2.204	2.055
N9	2.204	-2.055
N10	-2.204	-2.055

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3550	1.4468	1.4468	2.4500	2.4500	2.5993	2.5993	3.5106	3.5106
C2	1.3550		2.4500	2.4500	1.4468	1.4468	3.5106	3.5106	2.5993	2.5993
C3	1.4468	2.4500		2.4562	2.8849	3.7889	1.1524	3.4867	3.6309	4.9002
C4	1.4468	2.4500	2.4562		3.7889	2.8849	3.4867	1.1524	4.9002	3.6309
C5	2.4500	1.4468	2.8849	3.7889		2.4562	3.6309	4.9002	1.1524	3.4867
C6	2.4500	1.4468	3.7889	2.8849	2.4562		4.9002	3.6309	3.4867	1.1524
N7	2.5993	3.5106	1.1524	3.4867	3.6309	4.9002		4.4088	4.1094	6.0270
N8	2.5993	3.5106	3.4867	1.1524	4.9002	3.6309	4.4088		6.0270	4.1094
N9	3.5106	2.5993	3.6309	4.9002	1.1524	3.4867	4.1094	6.0270		4.4088
N10	3.5106	2.5993	4.9002	3.6309	3.4867	1.1524	6.0270	4.1094	4.4088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.919	C1	C2	C6	121.919
C1	C3	N7	179.829	C1	C4	N8	179.829
C2	C1	C3	121.919	C2	C1	C4	121.919
C2	C5	N9	179.829	C2	C6	N10	179.829
C3	C1	C4	116.162	C5	C2	C6	116.162

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/CEP-121G

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	0.424
2	C	0.424
3	C	-0.496
4	C	-0.496
5	C	-0.496
6	C	-0.496
7	N	0.284
8	N	0.284
9	N	0.284
10	N	0.284

<r²>	284.303
(<r²>)^1/2	16.861

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)