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	hartrees
Energy at 0K	-444.970506
Energy at 298.15K	-444.968681
HF Energy	-444.970506
Nuclear repulsion energy	376.074166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2289	2255	0.00
2	A_g	1560	1537	0.00
3	A_g	605	596	0.00
4	A_g	523	516	0.00
5	A_g	109	108	0.00
6	A_u	462	456	0.00
7	A_u	74	73	0.00
8	B_1g	378	372	0.00
9	B_1u	2318	2283	7.77
10	B_1u	982	968	6.13
11	B_1u	576	567	1.43
12	B_1u	138	136	10.66
13	B_2g	715	705	0.00
14	B_2g	260	256	0.00
15	B_2u	2297	2262	37.02
16	B_2u	1196	1178	21.55
17	B_2u	416	410	0.00
18	B_2u	96	95	3.03
19	B_3g	2291	2257	0.00
20	B_3g	1312	1292	0.00
21	B_3g	506	498	0.00
22	B_3g	238	234	0.00
23	B_3u	586	577	3.06
24	B_3u	148	146	24.64

Atom	y (Å)	z (Å)
C1	0.000	0.682
C2	0.000	-0.682
C3	1.209	1.428
C4	-1.209	1.428
C5	1.209	-1.428
C6	-1.209	-1.428
N7	2.191	2.056
N8	-2.191	2.056
N9	2.191	-2.056
N10	-2.191	-2.056

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3641	1.4206	1.4206	2.4319	2.4319	2.5856	2.5856	3.5062	3.5062
C2	1.3641		2.4319	2.4319	1.4206	1.4206	3.5062	3.5062	2.5856	2.5856
C3	1.4206	2.4319		2.4179	2.8562	3.7422	1.1651	3.4569	3.6194	4.8675
C4	1.4206	2.4319	2.4179		3.7422	2.8562	3.4569	1.1651	4.8675	3.6194
C5	2.4319	1.4206	2.8562	3.7422		2.4179	3.6194	4.8675	1.1651	3.4569
C6	2.4319	1.4206	3.7422	2.8562	2.4179		4.8675	3.6194	3.4569	1.1651
N7	2.5856	3.5062	1.1651	3.4569	3.6194	4.8675		4.3811	4.1113	6.0080
N8	2.5856	3.5062	3.4569	1.1651	4.8675	3.6194	4.3811		6.0080	4.1113
N9	3.5062	2.5856	3.6194	4.8675	1.1651	3.4569	4.1113	6.0080		4.3811
N10	3.5062	2.5856	4.8675	3.6194	3.4569	1.1651	6.0080	4.1113	4.3811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.678	C1	C2	C6	121.678
C1	C3	N7	179.085	C1	C4	N8	179.085
C2	C1	C3	121.678	C2	C1	C4	121.678
C2	C5	N9	179.085	C2	C6	N10	179.085
C3	C1	C4	116.644	C5	C2	C6	116.644

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: LSDA/6-31+G**

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	1.073
2	C	1.073
3	C	-0.127
4	C	-0.127
5	C	-0.127
6	C	-0.127
7	N	-0.410
8	N	-0.410
9	N	-0.410
10	N	-0.410

<r²>	381.150
(<r²>)^1/2	19.523

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)