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	hartrees
Energy at 0K	-446.408996
Energy at 298.15K	-446.407044
HF Energy	-444.931695
Nuclear repulsion energy	370.701745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2253	2170
2	A_g	1602	1543
3	A_g	591	569
4	A_g	518	499
5	A_g	108	104
6	A_u	434	418
7	A_u	74	71
8	B_1g	351	338
9	B_1u	2268	2185
10	B_1u	953	918
11	B_1u	570	549
12	B_1u	137	132
13	B_2g	671	647
14	B_2g	243	234
15	B_2u	2263	2180
16	B_2u	1159	1116
17	B_2u	413	397
18	B_2u	99	96
19	B_3g	2259	2176
20	B_3g	1290	1243
21	B_3g	503	484
22	B_3g	237	229
23	B_3u	557	536
24	B_3u	144	139

Atom	y (Å)	z (Å)
C1	0.000	0.689
C2	0.000	-0.689
C3	1.238	1.439
C4	-1.238	1.439
C5	1.238	-1.439
C6	-1.238	-1.439
N7	2.241	2.059
N8	-2.241	2.059
N9	2.241	-2.059
N10	-2.241	-2.059

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3773	1.4477	1.4477	2.4616	2.4616	2.6267	2.6267	3.5458	3.5458
C2	1.3773		2.4616	2.4616	1.4477	1.4477	3.5458	3.5458	2.6267	2.6267
C3	1.4477	2.4616		2.4762	2.8779	3.7966	1.1790	3.5336	3.6393	4.9336
C4	1.4477	2.4616	2.4762		3.7966	2.8779	3.5336	1.1790	4.9336	3.6393
C5	2.4616	1.4477	2.8779	3.7966		2.4762	3.6393	4.9336	1.1790	3.5336
C6	2.4616	1.4477	3.7966	2.8779	2.4762		4.9336	3.6393	3.5336	1.1790
N7	2.6267	3.5458	1.1790	3.5336	3.6393	4.9336		4.4813	4.1189	6.0867
N8	2.6267	3.5458	3.5336	1.1790	4.9336	3.6393	4.4813		6.0867	4.1189
N9	3.5458	2.6267	3.6393	4.9336	1.1790	3.5336	4.1189	6.0867		4.4813
N10	3.5458	2.6267	4.9336	3.6393	3.5336	1.1790	6.0867	4.1189	4.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.217	C1	C2	C6	121.217
C1	C3	N7	179.463	C1	C4	N8	179.463
C2	C1	C3	121.217	C2	C1	C4	121.217
C2	C5	N9	179.463	C2	C6	N10	179.463
C3	C1	C4	117.565	C5	C2	C6	117.565

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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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All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)