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	hartrees
Energy at 0K	-71.568015
Energy at 298.15K	-71.566819
HF Energy	-71.568015
Nuclear repulsion energy	176.064060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2569	2321	0.00
2	A_g	1792	1619	0.00
3	A_g	652	589	0.00
4	A_g	569	514	0.00
5	A_g	133	120	0.00
6	A_u	514	464	0.00
7	A_u	87	79	0.00
8	B_1g	418	377	0.00
9	B_1u	2582	2332	1.81
10	B_1u	1020	922	15.50
11	B_1u	641	579	3.51
12	B_1u	163	147	14.70
13	B_2g	805	727	0.00
14	B_2g	295	266	0.00
15	B_2u	2577	2328	7.22
16	B_2u	1213	1096	64.79
17	B_2u	489	441	0.10
18	B_2u	118	107	4.78
19	B_3g	2575	2326	0.00
20	B_3g	1377	1244	0.00
21	B_3g	556	502	0.00
22	B_3g	280	253	0.00
23	B_3u	646	584	1.05
24	B_3u	169	152	32.30

Atom	y (Å)	z (Å)
C1	0.000	0.671
C2	0.000	-0.671
C3	1.233	1.437
C4	-1.233	1.437
C5	1.233	-1.437
C6	-1.233	-1.437
N7	2.189	2.050
N8	-2.189	2.050
N9	2.189	-2.050
N10	-2.189	-2.050

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3426	1.4512	1.4512	2.4423	2.4423	2.5870	2.5870	3.4925	3.4925
C2	1.3426		2.4423	2.4423	1.4512	1.4512	3.4925	3.4925	2.5870	2.5870
C3	1.4512	2.4423		2.4657	2.8739	3.7867	1.1358	3.4762	3.6158	4.8855
C4	1.4512	2.4423	2.4657		3.7867	2.8739	3.4762	1.1358	4.8855	3.6158
C5	2.4423	1.4512	2.8739	3.7867		2.4657	3.6158	4.8855	1.1358	3.4762
C6	2.4423	1.4512	3.7867	2.8739	2.4657		4.8855	3.6158	3.4762	1.1358
N7	2.5870	3.4925	1.1358	3.4762	3.6158	4.8855		4.3777	4.1004	5.9981
N8	2.5870	3.4925	3.4762	1.1358	4.8855	3.6158	4.3777		5.9981	4.1004
N9	3.4925	2.5870	3.6158	4.8855	1.1358	3.4762	4.1004	5.9981		4.3777
N10	3.4925	2.5870	4.8855	3.6158	3.4762	1.1358	5.9981	4.1004	4.3777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.842	C1	C2	C6	121.842
C1	C3	N7	179.165	C1	C4	N8	179.165
C2	C1	C3	121.842	C2	C1	C4	121.842
C2	C5	N9	179.165	C2	C6	N10	179.165
C3	C1	C4	116.317	C5	C2	C6	116.317

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	0.219
2	C	0.219
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	N	0.024
8	N	0.024
9	N	0.024
10	N	0.024

<r²>	281.338
(<r²>)^1/2	16.773

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)