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	hartrees
Energy at 0K	-442.516110
Energy at 298.15K	-442.515009
HF Energy	-442.516110
Nuclear repulsion energy	377.147121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2285	2243	0.00
2	A_g	1544	1516	0.00
3	A_g	628	617	0.00
4	A_g	554	544	0.00
5	A_g	126	123	0.00
6	A_u	581	571	0.00
7	A_u	81	80	0.00
8	B_1g	492	483	0.00
9	B_1u	2313	2271	10.66
10	B_1u	997	979	6.21
11	B_1u	630	619	0.56
12	B_1u	164	161	7.11
13	B_2g	915	898	0.00
14	B_2g	302	297	0.00
15	B_2u	2293	2252	44.46
16	B_2u	1191	1169	17.58
17	B_2u	484	475	0.41
18	B_2u	105	103	2.32
19	B_3g	2285	2243	0.00
20	B_3g	1314	1291	0.00
21	B_3g	566	556	0.00
22	B_3g	289	284	0.00
23	B_3u	724	711	1.56
24	B_3u	160	157	15.05

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.206	1.418
C4	-1.206	1.418
C5	1.206	-1.418
C6	-1.206	-1.418
N7	2.188	2.047
N8	-2.188	2.047
N9	2.188	-2.047
N10	-2.188	-2.047

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3573	1.4142	1.4142	2.4185	2.4185	2.5811	2.5811	3.4957	3.4957
C2	1.3573		2.4185	2.4185	1.4142	1.4142	3.4957	3.4957	2.5811	2.5811
C3	1.4142	2.4185		2.4115	2.8356	3.7223	1.1670	3.4519	3.6018	4.8505
C4	1.4142	2.4185	2.4115		3.7223	2.8356	3.4519	1.1670	4.8505	3.6018
C5	2.4185	1.4142	2.8356	3.7223		2.4115	3.6018	4.8505	1.1670	3.4519
C6	2.4185	1.4142	3.7223	2.8356	2.4115		4.8505	3.6018	3.4519	1.1670
N7	2.5811	3.4957	1.1670	3.4519	3.6018	4.8505		4.3766	4.0948	5.9935
N8	2.5811	3.4957	3.4519	1.1670	4.8505	3.6018	4.3766		5.9935	4.0948
N9	3.4957	2.5811	3.6018	4.8505	1.1670	3.4519	4.0948	5.9935		4.3766
N10	3.4957	2.5811	4.8505	3.6018	3.4519	1.1670	5.9935	4.0948	4.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.509	C1	C2	C6	121.509
C1	C3	N7	178.858	C1	C4	N8	178.858
C2	C1	C3	121.509	C2	C1	C4	121.509
C2	C5	N9	178.858	C2	C6	N10	178.858
C3	C1	C4	116.982	C5	C2	C6	116.982

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: LSDA/3-21G*

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	0.130
2	C	0.130
3	C	0.312
4	C	0.312
5	C	0.312
6	C	0.312
7	N	-0.377
8	N	-0.377
9	N	-0.377
10	N	-0.377

<r²>	377.551
(<r²>)^1/2	19.431

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)