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	hartrees
Energy at 0K	-447.031747
Energy at 298.15K	-447.030008
HF Energy	-447.031747
Nuclear repulsion energy	373.898507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2243	2220	0.00
2	A_g	1516	1500	0.00
3	A_g	596	590	0.00
4	A_g	523	517	0.00
5	A_g	113	112	0.00
6	A_u	472	467	0.00
7	A_u	73	72	0.00
8	B_1g	389	385	0.00
9	B_1u	2271	2248	11.73
10	B_1u	961	951	6.00
11	B_1u	582	576	1.50
12	B_1u	142	141	10.64
13	B_2g	730	722	0.00
14	B_2g	268	265	0.00
15	B_2u	2246	2223	38.58
16	B_2u	1148	1136	20.01
17	B_2u	428	423	0.00
18	B_2u	99	98	3.30
19	B_3g	2241	2217	0.00
20	B_3g	1267	1254	0.00
21	B_3g	512	507	0.00
22	B_3g	247	245	0.00
23	B_3u	596	590	3.53
24	B_3u	151	150	24.68

Atom	y (Å)	z (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.216	1.441
C4	-1.216	1.441
C5	1.216	-1.441
C6	-1.216	-1.441
N7	2.196	2.072
N8	-2.196	2.072
N9	2.196	-2.072
N10	-2.196	-2.072

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3706	1.4319	1.4319	2.4496	2.4496	2.5975	2.5975	3.5252	3.5252
C2	1.3706		2.4496	2.4496	1.4319	1.4319	3.5252	3.5252	2.5975	2.5975
C3	1.4319	2.4496		2.4326	2.8821	3.7714	1.1656	3.4704	3.6473	4.8977
C4	1.4319	2.4496	2.4326		3.7714	2.8821	3.4704	1.1656	4.8977	3.6473
C5	2.4496	1.4319	2.8821	3.7714		2.4326	3.6473	4.8977	1.1656	3.4704
C6	2.4496	1.4319	3.7714	2.8821	2.4326		4.8977	3.6473	3.4704	1.1656
N7	2.5975	3.5252	1.1656	3.4704	3.6473	4.8977		4.3925	4.1443	6.0390
N8	2.5975	3.5252	3.4704	1.1656	4.8977	3.6473	4.3925		6.0390	4.1443
N9	3.5252	2.5975	3.6473	4.8977	1.1656	3.4704	4.1443	6.0390		4.3925
N10	3.5252	2.5975	4.8977	3.6473	3.4704	1.1656	6.0390	4.1443	4.3925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.855	C1	C2	C6	121.855
C1	C3	N7	179.072	C1	C4	N8	179.072
C2	C1	C3	121.855	C2	C1	C4	121.855
C2	C5	N9	179.072	C2	C6	N10	179.072
C3	C1	C4	116.290	C5	C2	C6	116.290

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.023
2	C	0.023
3	C	0.315
4	C	0.315
5	C	0.315
6	C	0.315
7	N	-0.327
8	N	-0.327
9	N	-0.327
10	N	-0.327

<r²>	384.564
(<r²>)^1/2	19.610

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)