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	hartrees
Energy at 0K	-446.890608
Energy at 298.15K	-446.889092
HF Energy	-446.890608
Nuclear repulsion energy	374.942931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2329	2228	0.00
2	A_g	1618	1548	0.00
3	A_g	623	595	0.00
4	A_g	552	528	0.00
5	A_g	121	116	0.00
6	A_u	481	460	0.00
7	A_u	77	74	0.00
8	B_1g	389	372	0.00
9	B_1u	2354	2252	1.41
10	B_1u	1002	958	13.57
11	B_1u	611	585	0.29
12	B_1u	152	146	9.91
13	B_2g	819	783	0.00
14	B_2g	263	251	0.00
15	B_2u	2340	2238	25.32
16	B_2u	1198	1146	36.64
17	B_2u	448	429	0.57
18	B_2u	107	102	2.88
19	B_3g	2333	2232	0.00
20	B_3g	1334	1276	0.00
21	B_3g	538	515	0.00
22	B_3g	260	249	0.00
23	B_3u	628	601	0.00
24	B_3u	157	150	22.44

Atom	y (Å)	z (Å)
C1	0.000	0.682
C2	0.000	-0.682
C3	1.214	1.433
C4	-1.214	1.433
C5	1.214	-1.433
C6	-1.214	-1.433
N7	2.202	2.054
N8	-2.202	2.054
N9	2.202	-2.054
N10	-2.202	-2.054

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3643	1.4273	1.4273	2.4387	2.4387	2.5948	2.5948	3.5125	3.5125
C2	1.3643		2.4387	2.4387	1.4273	1.4273	3.5125	3.5125	2.5948	2.5948
C3	1.4273	2.4387		2.4278	2.8658	3.7560	1.1675	3.4724	3.6244	4.8817
C4	1.4273	2.4387	2.4278		3.7560	2.8658	3.4724	1.1675	4.8817	3.6244
C5	2.4387	1.4273	2.8658	3.7560		2.4278	3.6244	4.8817	1.1675	3.4724
C6	2.4387	1.4273	3.7560	2.8658	2.4278		4.8817	3.6244	3.4724	1.1675
N7	2.5948	3.5125	1.1675	3.4724	3.6244	4.8817		4.4049	4.1081	6.0233
N8	2.5948	3.5125	3.4724	1.1675	4.8817	3.6244	4.4049		6.0233	4.1081
N9	3.5125	2.5948	3.6244	4.8817	1.1675	3.4724	4.1081	6.0233		4.4049
N10	3.5125	2.5948	4.8817	3.6244	3.4724	1.1675	6.0233	4.1081	4.4049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.735	C1	C2	C6	121.735
C1	C3	N7	179.592	C1	C4	N8	179.592
C2	C1	C3	121.735	C2	C1	C4	121.735
C2	C5	N9	179.592	C2	C6	N10	179.592
C3	C1	C4	116.530	C5	C2	C6	116.530

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HSEh1PBE/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	0.214
2	C	0.214
3	C	0.084
4	C	0.084
5	C	0.084
6	C	0.084
7	N	-0.191
8	N	-0.191
9	N	-0.191
10	N	-0.191

<r²>	383.189
(<r²>)^1/2	19.575

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)