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	hartrees
Energy at 0K	-445.071091
Energy at 298.15K	-445.069420
HF Energy	-445.071091
Nuclear repulsion energy	378.192904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2292	2264	0.00
2	A_g	1559	1540	0.00
3	A_g	610	603	0.00
4	A_g	535	528	0.00
5	A_g	113	111	0.00
6	A_u	473	467	0.00
7	A_u	74	73	0.00
8	B_1g	387	382	0.00
9	B_1u	2321	2293	10.70
10	B_1u	989	977	5.47
11	B_1u	593	586	2.09
12	B_1u	144	142	10.48
13	B_2g	745	736	0.00
14	B_2g	263	260	0.00
15	B_2u	2300	2272	39.96
16	B_2u	1195	1180	20.15
17	B_2u	434	428	0.00
18	B_2u	99	98	3.02
19	B_3g	2294	2265	0.00
20	B_3g	1316	1300	0.00
21	B_3g	522	515	0.00
22	B_3g	248	245	0.00
23	B_3u	596	589	4.44
24	B_3u	149	147	22.87

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.204	1.421
C4	-1.204	1.421
C5	1.204	-1.421
C6	-1.204	-1.421
N7	2.177	2.044
N8	-2.177	2.044
N9	2.177	-2.044
N10	-2.177	-2.044

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3572	1.4141	1.4141	2.4201	2.4201	2.5698	2.5698	3.4860	3.4860
C2	1.3572		2.4201	2.4201	1.4141	1.4141	3.4860	3.4860	2.5698	2.5698
C3	1.4141	2.4201		2.4072	2.8420	3.7244	1.1558	3.4375	3.5992	4.8410
C4	1.4141	2.4201	2.4072		3.7244	2.8420	3.4375	1.1558	4.8410	3.5992
C5	2.4201	1.4141	2.8420	3.7244		2.4072	3.5992	4.8410	1.1558	3.4375
C6	2.4201	1.4141	3.7244	2.8420	2.4072		4.8410	3.5992	3.4375	1.1558
N7	2.5698	3.4860	1.1558	3.4375	3.5992	4.8410		4.3540	4.0882	5.9725
N8	2.5698	3.4860	3.4375	1.1558	4.8410	3.5992	4.3540		5.9725	4.0882
N9	3.4860	2.5698	3.5992	4.8410	1.1558	3.4375	4.0882	5.9725		4.3540
N10	3.4860	2.5698	4.8410	3.5992	3.4375	1.1558	5.9725	4.0882	4.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.667	C1	C2	C6	121.667
C1	C3	N7	179.041	C1	C4	N8	179.041
C2	C1	C3	121.667	C2	C1	C4	121.667
C2	C5	N9	179.041	C2	C6	N10	179.041
C3	C1	C4	116.666	C5	C2	C6	116.666

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: LSDA/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	0.123
2	C	0.123
3	C	0.077
4	C	0.077
5	C	0.077
6	C	0.077
7	N	-0.139
8	N	-0.139
9	N	-0.139
10	N	-0.139

<r²>	376.983
(<r²>)^1/2	19.416

All results from a given calculation for C6N4 (Tetracyanoethylene)

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

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)