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	hartrees
Energy at 0K	-73.209196
Energy at 298.15K	-73.207512
HF Energy	-73.209196
Nuclear repulsion energy	171.737453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2240	2169	0.00
2	A_g	1594	1544	0.00
3	A_g	597	579	0.00
4	A_g	526	509	0.00
5	A_g	118	115	0.00
6	A_u	469	454	0.00
7	A_u	78	75	0.00
8	B_1g	382	370	0.00
9	B_1u	2264	2192	3.03
10	B_1u	962	932	19.17
11	B_1u	590	572	0.00
12	B_1u	146	141	9.00
13	B_2g	780	755	0.00
14	B_2g	269	260	0.00
15	B_2u	2251	2179	31.82
16	B_2u	1158	1122	42.64
17	B_2u	432	418	0.58
18	B_2u	104	101	2.94
19	B_3g	2245	2174	0.00
20	B_3g	1284	1244	0.00
21	B_3g	511	495	0.00
22	B_3g	257	248	0.00
23	B_3u	599	580	0.30
24	B_3u	156	151	20.47

Atom	y (Å)	z (Å)
C1	0.000	0.697
C2	0.000	-0.697
C3	1.237	1.468
C4	-1.237	1.468
C5	1.237	-1.468
C6	-1.237	-1.468
N7	2.232	2.109
N8	-2.232	2.109
N9	2.232	-2.109
N10	-2.232	-2.109

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3932	1.4574	1.4574	2.4927	2.4927	2.6416	2.6416	3.5852	3.5852
C2	1.3932		2.4927	2.4927	1.4574	1.4574	3.5852	3.5852	2.6416	2.6416
C3	1.4574	2.4927		2.4734	2.9354	3.8385	1.1843	3.5278	3.7125	4.9825
C4	1.4574	2.4927	2.4734		3.8385	2.9354	3.5278	1.1843	4.9825	3.7125
C5	2.4927	1.4574	2.9354	3.8385		2.4734	3.7125	4.9825	1.1843	3.5278
C6	2.4927	1.4574	3.8385	2.9354	2.4734		4.9825	3.7125	3.5278	1.1843
N7	2.6416	3.5852	1.1843	3.5278	3.7125	4.9825		4.4647	4.2177	6.1419
N8	2.6416	3.5852	3.5278	1.1843	4.9825	3.7125	4.4647		6.1419	4.2177
N9	3.5852	2.6416	3.7125	4.9825	1.1843	3.5278	4.2177	6.1419		4.4647
N10	3.5852	2.6416	4.9825	3.7125	3.5278	1.1843	6.1419	4.2177	4.4647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.945	C1	C2	C6	121.945
C1	C3	N7	179.165	C1	C4	N8	179.165
C2	C1	C3	121.945	C2	C1	C4	121.945
C2	C5	N9	179.165	C2	C6	N10	179.165
C3	C1	C4	116.111	C5	C2	C6	116.111

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-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	0.180
2	C	0.180
3	C	-0.595
4	C	-0.595
5	C	-0.595
6	C	-0.595
7	N	0.505
8	N	0.505
9	N	0.505
10	N	0.505

<r²>	292.439
(<r²>)^1/2	17.101

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)