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	hartrees
Energy at 0K	-447.343581
Energy at 298.15K	-447.341982
HF Energy	-447.343581
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2399	2275	0.00
2	A_g	1657	1571	0.00
3	A_g	613	581	0.00
4	A_g	546	518	0.00
5	A_g	120	114	0.00
6	A_u	480	456	0.00
7	A_u	81	77	0.00
8	B_1g	393	373	0.00
9	B_1u	2418	2293	3.38
10	B_1u	986	935	9.59
11	B_1u	599	568	2.68
12	B_1u	149	142	12.23
13	B_2g	748	709	0.00
14	B_2g	269	255	0.00
15	B_2u	2404	2281	27.10
16	B_2u	1183	1122	38.72
17	B_2u	447	424	0.01
18	B_2u	108	103	3.59
19	B_3g	2403	2280	0.00
20	B_3g	1323	1254	0.00
21	B_3g	524	497	0.00
22	B_3g	254	241	0.00
23	B_3u	610	578	3.16
24	B_3u	158	150	27.21

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.221	1.432
C4	-1.221	1.432
C5	1.221	-1.432
C6	-1.221	-1.432
N7	2.199	2.049
N8	-2.199	2.049
N9	2.199	-2.049
N10	-2.199	-2.049

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3558	1.4351	1.4351	2.4378	2.4378	2.5917	2.5917	3.5034	3.5034
C2	1.3558		2.4378	2.4378	1.4351	1.4351	3.5034	3.5034	2.5917	2.5917
C3	1.4351	2.4378		2.4419	2.8643	3.7639	1.1566	3.4752	3.6163	4.8803
C4	1.4351	2.4378	2.4419		3.7639	2.8643	3.4752	1.1566	4.8803	3.6163
C5	2.4378	1.4351	2.8643	3.7639		2.4419	3.6163	4.8803	1.1566	3.4752
C6	2.4378	1.4351	3.7639	2.8643	2.4419		4.8803	3.6163	3.4752	1.1566
N7	2.5917	3.5034	1.1566	3.4752	3.6163	4.8803		4.3981	4.0988	6.0119
N8	2.5917	3.5034	3.4752	1.1566	4.8803	3.6163	4.3981		6.0119	4.0988
N9	3.5034	2.5917	3.6163	4.8803	1.1566	3.4752	4.0988	6.0119		4.3981
N10	3.5034	2.5917	4.8803	3.6163	3.4752	1.1566	6.0119	4.0988	4.3981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.707	C1	C2	C6	121.707
C1	C3	N7	179.453	C1	C4	N8	179.453
C2	C1	C3	121.707	C2	C1	C4	121.707
C2	C5	N9	179.453	C2	C6	N10	179.453
C3	C1	C4	116.586	C5	C2	C6	116.586

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: wB97X-D/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	0.164
2	C	0.164
3	C	0.326
4	C	0.326
5	C	0.326
6	C	0.326
7	N	-0.407
8	N	-0.407
9	N	-0.407
10	N	-0.407

<r²>	381.972
(<r²>)^1/2	19.544

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)