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	hartrees
Energy at 0K	-439.202164
Energy at 298.15K	-439.199769
HF Energy	-439.202164
Nuclear repulsion energy	367.116010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2253	2017	0.00
2	A_g	1598	1431	0.00
3	A_g	604	541	0.00
4	A_g	527	472	0.00
5	A_g	109	97	0.00
6	A_u	460	412	0.00
7	A_u	71	64	0.00
8	B_1g	364	326	0.00
9	B_1u	2282	2044	137.03
10	B_1u	982	879	0.44
11	B_1u	587	526	0.15
12	B_1u	142	127	5.87
13	B_2g	713	638	0.00
14	B_2g	247	221	0.00
15	B_2u	2254	2018	237.72
16	B_2u	1186	1062	5.41
17	B_2u	425	380	0.07
18	B_2u	88	79	1.91
19	B_3g	2245	2010	0.00
20	B_3g	1312	1175	0.00
21	B_3g	520	466	0.00
22	B_3g	251	225	0.00
23	B_3u	580	519	2.04
24	B_3u	142	127	13.68

Atom	y (Å)	z (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.232	1.451
C4	-1.232	1.451
C5	1.232	-1.451
C6	-1.232	-1.451
N7	2.249	2.098
N8	-2.249	2.098
N9	2.249	-2.098
N10	-2.249	-2.098

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3817	1.4474	1.4474	2.4708	2.4708	2.6529	2.6529	3.5827	3.5827
C2	1.3817		2.4708	2.4708	1.4474	1.4474	3.5827	3.5827	2.6529	2.6529
C3	1.4474	2.4708		2.4633	2.9023	3.8067	1.2056	3.5401	3.6922	4.9710
C4	1.4474	2.4708	2.4633		3.8067	2.9023	3.5401	1.2056	4.9710	3.6922
C5	2.4708	1.4474	2.9023	3.8067		2.4633	3.6922	4.9710	1.2056	3.5401
C6	2.4708	1.4474	3.8067	2.9023	2.4633		4.9710	3.6922	3.5401	1.2056
N7	2.6529	3.5827	1.2056	3.5401	3.6922	4.9710		4.4978	4.1963	6.1513
N8	2.6529	3.5827	3.5401	1.2056	4.9710	3.6922	4.4978		6.1513	4.1963
N9	3.5827	2.6529	3.6922	4.9710	1.2056	3.5401	4.1963	6.1513		4.4978
N10	3.5827	2.6529	4.9710	3.6922	3.5401	1.2056	6.1513	4.1963	4.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.688	C1	C2	C6	121.688
C1	C3	N7	179.230	C1	C4	N8	179.230
C2	C1	C3	121.688	C2	C1	C4	121.688
C2	C5	N9	179.230	C2	C6	N10	179.230
C3	C1	C4	116.625	C5	C2	C6	116.625

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: LSDA/STO-3G

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	0.022
2	C	0.022
3	C	0.091
4	C	0.091
5	C	0.091
6	C	0.091
7	N	-0.101
8	N	-0.101
9	N	-0.101
10	N	-0.101

<r²>	392.893
(<r²>)^1/2	19.822

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)