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	hartrees
Energy at 0K	-447.630790
Energy at 298.15K	-447.629244
HF Energy	-447.630790
Nuclear repulsion energy	376.261869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2337	2259	0.00
2	A_g	1582	1530	0.00
3	A_g	615	594	0.00
4	A_g	540	522	0.00
5	A_g	122	118	0.00
6	A_u	477	461	0.00
7	A_u	76	73	0.00
8	B_1g	391	378	0.00
9	B_1u	2361	2283	7.97
10	B_1u	984	951	10.04
11	B_1u	605	585	2.50
12	B_1u	151	146	11.28
13	B_2g	753	728	0.00
14	B_2g	271	262	0.00
15	B_2u	2342	2264	32.65
16	B_2u	1162	1123	33.58
17	B_2u	449	434	0.00
18	B_2u	109	105	3.66
19	B_3g	2337	2260	0.00
20	B_3g	1302	1259	0.00
21	B_3g	525	508	0.00
22	B_3g	260	251	0.00
23	B_3u	605	585	2.79
24	B_3u	155	150	25.29

Atom	y (Å)	z (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.214	1.436
C4	-1.214	1.436
C5	1.214	-1.436
C6	-1.214	-1.436
N7	2.179	2.066
N8	-2.179	2.066
N9	2.179	-2.066
N10	-2.179	-2.066

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3611	1.4301	1.4301	2.4402	2.4402	2.5817	2.5817	3.5055	3.5055
C2	1.3611		2.4402	2.4402	1.4301	1.4301	3.5055	3.5055	2.5817	2.5817
C3	1.4301	2.4402		2.4283	2.8724	3.7613	1.1518	3.4508	3.6322	4.8759
C4	1.4301	2.4402	2.4283		3.7613	2.8724	3.4508	1.1518	4.8759	3.6322
C5	2.4402	1.4301	2.8724	3.7613		2.4283	3.6322	4.8759	1.1518	3.4508
C6	2.4402	1.4301	3.7613	2.8724	2.4283		4.8759	3.6322	3.4508	1.1518
N7	2.5817	3.5055	1.1518	3.4508	3.6322	4.8759		4.3575	4.1312	6.0046
N8	2.5817	3.5055	3.4508	1.1518	4.8759	3.6322	4.3575		6.0046	4.1312
N9	3.5055	2.5817	3.6322	4.8759	1.1518	3.4508	4.1312	6.0046		4.3575
N10	3.5055	2.5817	4.8759	3.6322	3.4508	1.1518	6.0046	4.1312	4.3575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.897	C1	C2	C6	121.897
C1	C3	N7	178.772	C1	C4	N8	178.772
C2	C1	C3	121.897	C2	C1	C4	121.897
C2	C5	N9	178.772	C2	C6	N10	178.772
C3	C1	C4	116.207	C5	C2	C6	116.207

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/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	0.158
2	C	0.158
3	C	0.071
4	C	0.071
5	C	0.071
6	C	0.071
7	N	-0.151
8	N	-0.151
9	N	-0.151
10	N	-0.151

<r²>	382.008
(<r²>)^1/2	19.545

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)