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	hartrees
Energy at 0K	-447.468201
Energy at 298.15K	-447.466683
HF Energy	-447.468201
Nuclear repulsion energy	377.157821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2412	2412	0.00
2	A_g	1665	1665	0.00
3	A_g	616	616	0.00
4	A_g	551	551	0.00
5	A_g	120	120	0.00
6	A_u	486	486	0.00
7	A_u	83	83	0.00
8	B_1g	397	397	0.00
9	B_1u	2432	2432	4.63
10	B_1u	984	984	9.34
11	B_1u	605	605	2.65
12	B_1u	151	151	11.82
13	B_2g	756	756	0.00
14	B_2g	274	274	0.00
15	B_2u	2420	2420	29.47
16	B_2u	1183	1183	37.40
17	B_2u	457	457	0.00
18	B_2u	107	107	3.52
19	B_3g	2417	2417	0.00
20	B_3g	1321	1321	0.00
21	B_3g	529	529	0.00
22	B_3g	257	257	0.00
23	B_3u	609	609	2.44
24	B_3u	159	159	24.16

Atom	y (Å)	z (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.220	1.427
C4	-1.220	1.427
C5	1.220	-1.427
C6	-1.220	-1.427
N7	2.193	2.036
N8	-2.193	2.036
N9	2.193	-2.036
N10	-2.193	-2.036

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3498	1.4334	1.4334	2.4303	2.4303	2.5809	2.5809	3.4867	3.4867
C2	1.3498		2.4303	2.4303	1.4334	1.4334	3.4867	3.4867	2.5809	2.5809
C3	1.4334	2.4303		2.4409	2.8534	3.7549	1.1475	3.4674	3.5964	4.8621
C4	1.4334	2.4303	2.4409		3.7549	2.8534	3.4674	1.1475	4.8621	3.5964
C5	2.4303	1.4334	2.8534	3.7549		2.4409	3.5964	4.8621	1.1475	3.4674
C6	2.4303	1.4334	3.7549	2.8534	2.4409		4.8621	3.5964	3.4674	1.1475
N7	2.5809	3.4867	1.1475	3.4674	3.5964	4.8621		4.3860	4.0715	5.9845
N8	2.5809	3.4867	3.4674	1.1475	4.8621	3.5964	4.3860		5.9845	4.0715
N9	3.4867	2.5809	3.5964	4.8621	1.1475	3.4674	4.0715	5.9845		4.3860
N10	3.4867	2.5809	4.8621	3.5964	3.4674	1.1475	5.9845	4.0715	4.3860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.633	C1	C2	C6	121.633
C1	C3	N7	179.575	C1	C4	N8	179.575
C2	C1	C3	121.633	C2	C1	C4	121.633
C2	C5	N9	179.575	C2	C6	N10	179.575
C3	C1	C4	116.735	C5	C2	C6	116.735

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: M06-2X/6-311G*

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	0.159
2	C	0.159
3	C	0.106
4	C	0.106
5	C	0.106
6	C	0.106
7	N	-0.186
8	N	-0.186
9	N	-0.186
10	N	-0.186

<r²>	380.052
(<r²>)^1/2	19.495

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)