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	hartrees
Energy at 0K	-446.995882
Energy at 298.15K	-446.994267
HF Energy	-446.995882
Nuclear repulsion energy	375.669545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2377	2265	0.00
2	A_g	1625	1548	0.00
3	A_g	616	587	0.00
4	A_g	543	518	0.00
5	A_g	118	112	0.00
6	A_u	479	457	0.00
7	A_u	77	73	0.00
8	B_1g	392	374	0.00
9	B_1u	2401	2288	5.71
10	B_1u	994	947	8.83
11	B_1u	601	573	2.10
12	B_1u	146	139	11.21
13	B_2g	740	705	0.00
14	B_2g	268	255	0.00
15	B_2u	2384	2272	31.18
16	B_2u	1193	1137	33.58
17	B_2u	442	421	0.00
18	B_2u	105	100	3.53
19	B_3g	2380	2268	0.00
20	B_3g	1327	1265	0.00
21	B_3g	524	499	0.00
22	B_3g	254	242	0.00
23	B_3u	608	579	3.79
24	B_3u	154	146	25.97

Atom	y (Å)	z (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.216	1.434
C4	-1.216	1.434
C5	1.216	-1.434
C6	-1.216	-1.434
N7	2.190	2.062
N8	-2.190	2.062
N9	2.190	-2.062
N10	-2.190	-2.062

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3611	1.4304	1.4304	2.4390	2.4390	2.5891	2.5891	3.5094	3.5094
C2	1.3611		2.4390	2.4390	1.4304	1.4304	3.5094	3.5094	2.5891	2.5891
C3	1.4304	2.4390		2.4319	2.8675	3.7599	1.1588	3.4632	3.6287	4.8804
C4	1.4304	2.4390	2.4319		3.7599	2.8675	3.4632	1.1588	4.8804	3.6287
C5	2.4390	1.4304	2.8675	3.7599		2.4319	3.6287	4.8804	1.1588	3.4632
C6	2.4390	1.4304	3.7599	2.8675	2.4319		4.8804	3.6287	3.4632	1.1588
N7	2.5891	3.5094	1.1588	3.4632	3.6287	4.8804		4.3797	4.1237	6.0155
N8	2.5891	3.5094	3.4632	1.1588	4.8804	3.6287	4.3797		6.0155	4.1237
N9	3.5094	2.5891	3.6287	4.8804	1.1588	3.4632	4.1237	6.0155		4.3797
N10	3.5094	2.5891	4.8804	3.6287	3.4632	1.1588	6.0155	4.1237	4.3797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.776	C1	C2	C6	121.776
C1	C3	N7	178.957	C1	C4	N8	178.957
C2	C1	C3	121.776	C2	C1	C4	121.776
C2	C5	N9	178.957	C2	C6	N10	178.957
C3	C1	C4	116.449	C5	C2	C6	116.449

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	0.162
2	C	0.162
3	C	0.338
4	C	0.338
5	C	0.338
6	C	0.338
7	N	-0.419
8	N	-0.419
9	N	-0.419
10	N	-0.419

<r²>	381.924
(<r²>)^1/2	19.543

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)