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	hartrees
Energy at 0K	-447.518342
Energy at 298.15K	-447.516679
HF Energy	-447.518342
Nuclear repulsion energy	374.682300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2345	2246	0.00
2	A_g	1587	1521	0.00
3	A_g	611	585	0.00
4	A_g	536	514	0.00
5	A_g	120	114	0.00
6	A_u	474	454	0.00
7	A_u	76	73	0.00
8	B_1g	390	374	0.00
9	B_1u	2369	2270	6.94
10	B_1u	983	941	9.91
11	B_1u	597	572	2.02
12	B_1u	147	141	11.32
13	B_2g	736	705	0.00
14	B_2g	269	257	0.00
15	B_2u	2350	2251	30.86
16	B_2u	1168	1119	34.12
17	B_2u	439	420	0.00
18	B_2u	107	102	3.68
19	B_3g	2345	2247	0.00
20	B_3g	1305	1250	0.00
21	B_3g	518	496	0.00
22	B_3g	254	244	0.00
23	B_3u	604	578	3.43
24	B_3u	155	148	26.81

Atom	y (Å)	z (Å)
C1	0.000	0.683
C2	0.000	-0.683
C3	1.218	1.440
C4	-1.218	1.440
C5	1.218	-1.440
C6	-1.218	-1.440
N7	2.191	2.073
N8	-2.191	2.073
N9	2.191	-2.073
N10	-2.191	-2.073

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3657	1.4345	1.4345	2.4477	2.4477	2.5945	2.5945	3.5204	3.5204
C2	1.3657		2.4477	2.4477	1.4345	1.4345	3.5204	3.5204	2.5945	2.5945
C3	1.4345	2.4477		2.4368	2.8801	3.7726	1.1601	3.4674	3.6449	4.8951
C4	1.4345	2.4477	2.4368		3.7726	2.8801	3.4674	1.1601	4.8951	3.6449
C5	2.4477	1.4345	2.8801	3.7726		2.4368	3.6449	4.8951	1.1601	3.4674
C6	2.4477	1.4345	3.7726	2.8801	2.4368		4.8951	3.6449	3.4674	1.1601
N7	2.5945	3.5204	1.1601	3.4674	3.6449	4.8951		4.3816	4.1455	6.0319
N8	2.5945	3.5204	3.4674	1.1601	4.8951	3.6449	4.3816		6.0319	4.1455
N9	3.5204	2.5945	3.6449	4.8951	1.1601	3.4674	4.1455	6.0319		4.3816
N10	3.5204	2.5945	4.8951	3.6449	3.4674	1.1601	6.0319	4.1455	4.3816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.859	C1	C2	C6	121.859
C1	C3	N7	178.808	C1	C4	N8	178.808
C2	C1	C3	121.859	C2	C1	C4	121.859
C2	C5	N9	178.808	C2	C6	N10	178.808
C3	C1	C4	116.283	C5	C2	C6	116.283

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYPultrafine/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	0.207
2	C	0.207
3	C	0.319
4	C	0.319
5	C	0.319
6	C	0.319
7	N	-0.422
8	N	-0.422
9	N	-0.422
10	N	-0.422

<r²>	384.069
(<r²>)^1/2	19.598

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)